435-gromacs Report

**435-gromacs**
Exec Time (%)	Codelet Name	Error (%)
77.9	fnbf_do_fnbf_232	14.1
70.2	innerf_inl1130__3931	0.4
1.5	innerf_inl1000__2181	0.4
1.9	innerf_inl0100__84	0.1
1.8	innerf_inl1120__3594	0.5
2.4	innerf_inl1100__3130	1.9
17.3	ns_do_longrange_1264	18.8
77.9	fnbf_do_fnbf_232	14.1
70.2	innerf_inl1130__3931	0.4
1.5	innerf_inl1000__2181	0.4
1.9	innerf_inl0100__84	0.1
1.8	innerf_inl1120__3594	0.5
2.4	innerf_inl1100__3130	1.9
1.4	fsettle_fppized_fsettle__92	0.0
1.2	update_do_update_md_125	42.5
31.5	ns_ns5_core_1403	1.8
17.3	ns_do_longrange_1264	18.8
77.9	fnbf_do_fnbf_232	14.1
70.2	innerf_inl1130__3931	0.4
1.5	innerf_inl1000__2181	0.4
1.9	innerf_inl0100__84	0.1
1.8	innerf_inl1120__3594	0.5
2.4	innerf_inl1100__3130	1.9

Exec Time : 1.131085e+12 cycles

Matching : 77.9%

                /*
 * $Id: ns.c,v 1.59 2002/02/28 10:32:05 spoel Exp $
 * 
 *                This source code is part of
 * 
 *                 G   R   O   M   A   C   S
 * 
 *          GROningen MAchine for Chemical Simulations
 * 
 *                        VERSION 3.1
 * Copyright (c) 1991-2001, University of Groningen, The Netherlands
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU General Public License
 * as published by the Free Software Foundation; either version 2
 * of the License, or (at your option) any later version.
 * 
 * If you want to redistribute modifications, please consider that
 * scientific software is very special. Version control is crucial -
 * bugs must be traceable. We will be happy to consider code for
 * inclusion in the official distribution, but derived work must not
 * be called official GROMACS. Details are found in the README & COPYING
 * files - if they are missing, get the official version at www.gromacs.org.
 * 
 * To help us fund GROMACS development, we humbly ask that you cite
 * the papers on the package - you can find them in the top README file.
 * 
 * For more info, check our website at https://www.gromacs.org
 * 
 * And Hey:
 * Getting the Right Output Means no Artefacts in Calculating Stuff
 */
static char *SRCID_ns_c = "$Id: ns.c,v 1.59 2002/02/28 10:32:05 spoel Exp $";
#ifdef USE_THREADS
#include <pthread.h> /* must come first */
#endif
#include <math.h>
#include <string.h>
#include "sysstuff.h"
#include "assert.h"
#include "smalloc.h"
#include "macros.h"
#include "maths.h"
#include "vec.h"
#include "network.h"
#include "nsgrid.h"
#include "force.h"
#include "ns.h"
#include "pbc.h"
#include "names.h"
#include "fatal.h"
#include "nrnb.h"
#include "txtdump.h"

#define MAX_CG 1024

typedef struct {
  int     ncg;
  int     nj;
  atom_id jcg[MAX_CG];
} t_ns_buf;

/* 
 *    E X C L U S I O N   H A N D L I N G
 */
typedef unsigned long t_excl;

#ifdef DEBUG
static void SETEXCL_(t_excl e[],atom_id i,atom_id j)
{   e[j] = e[j] | (1<<i); }
static void RMEXCL_(t_excl e[],atom_id i,atom_id j) 
{ e[j]=e[j] & ~(1<<i); }
static bool ISEXCL_(t_excl e[],atom_id i,atom_id j) 
{ return (bool)(e[j] & (1<<i)); }
static bool NOTEXCL_(t_excl e[],atom_id i,atom_id j)
{  return !(ISEXCL(e,i,j)); }
#else
#define SETEXCL(e,i,j) (e)[((atom_id) (j))] |= (1<<((atom_id) (i)))
#define RMEXCL(e,i,j)  (e)[((atom_id) (j))] &= (~(1<<((atom_id) (i))))
#define ISEXCL(e,i,j)  (bool) ((e)[((atom_id) (j))] & (1<<((atom_id) (i))))
#define NOTEXCL(e,i,j) !(ISEXCL(e,i,j))
#endif

/************************************************
 *
 *  U T I L I T I E S    F O R    N S
 *
 ************************************************/

static int NLI_INC = 1000;
static int NLJ_INC = 16384;

static void reallocate_nblist(t_nblist *nl)
{
  if (debug)
    fprintf(debug,"reallocating neigborlist il_code=%d, maxnri=%d\n",
	    nl->il_code,nl->maxnri); 
  srenew(nl->iinr,   nl->maxnri+2);
  srenew(nl->gid,    nl->maxnri+2);
  srenew(nl->shift,  nl->maxnri+2);
  srenew(nl->jindex, nl->maxnri+2);
  if (nl->solvent == esolMNO)
    srenew(nl->nsatoms,(nl->maxnri+1)*3);
}

static void init_nblist(t_nblist *nl_sr,t_nblist *nl_lr,
			int maxsr,int maxlr,int solvent,int il_code)
{
  t_nblist *nl;
  int      homenr;
  int      i;
  
  if (debug)
    fprintf(debug,"Initiating neighbourlist type %d for %s with %d SR, %d LR atoms\n",
	    il_code,ESOLVTYPE(solvent),maxsr,maxlr);
  for(i=0; (i<2); i++) {
    nl     = (i == 0) ? nl_sr : nl_lr;
    homenr = (i == 0) ? maxsr : maxlr;
    
    nl->il_code = il_code;
    /* maxnri is influenced by the number of shifts (maximum is 8)
     * and the number of energy groups.
     * If it is not enough, nl memory will be reallocated during the run.
     * 4 seems to be a reasonable factor, which only causes reallocation
     * during runs with tiny and many energygroups.
     */
    nl->maxnri  = homenr*4;
    nl->maxnrj  = 0;
    nl->maxlen  = 0;
    nl->nri     = 0;
    nl->nrj     = 0;
    nl->iinr    = NULL;
    nl->gid     = NULL;
    nl->shift   = NULL;
    nl->jindex  = NULL;
    nl->nsatoms = NULL;
    nl->solvent = solvent;
    reallocate_nblist(nl);
    nl->jindex[0] = 0;
    nl->jindex[1] = 0;
    nl->gid[0] = -1;
#ifdef USE_THREADS
    nl->counter = 0;
    snew(nl->mtx,1);
    pthread_mutex_init(nl->mtx,NULL);
#endif
  }
}

static unsigned int nbf_index(t_forcerec *fr, bool bvdw, bool bcoul, bool bFree, int solopt)
{
  /* Table or not is selected from the forcerec, as is bham or RF */

  /* solopt is 0 for none, 1 for general M:N solvent, 2 for water
   * and 3 for water-water loops.
   */
  int inloop[20] = { 
    eNR_INLNONE,eNR_INL0100,eNR_INL0200,eNR_INL0300,eNR_INL0400,  
    eNR_INL1000,eNR_INL1100,eNR_INL1200,eNR_INL1300,eNR_INL1400,
    eNR_INL2000,eNR_INL2100,eNR_INL2200,eNR_INL2300,eNR_INL2400,
    eNR_INL3000,eNR_INL3100,eNR_INL3200,eNR_INL3300,eNR_INL3400
  };
  
  unsigned int nn,icoul,ivdw;
  
  if(bcoul) {
    if(fr->bcoultab || bFree)
      icoul = 3;
    else if(fr->bRF)
      icoul = 2;
    else 
      icoul = 1;
  } else
    icoul = 0;

  if(bvdw) {
    if((fr->bvdwtab || bFree) && fr->bBHAM)
      ivdw = 4;
    else if(fr->bvdwtab || bFree)
      ivdw = 3;
    else if(fr->bBHAM)
      ivdw = 2;
    else 
      ivdw = 1;
  } else
    ivdw = 0;

  nn = inloop[5*icoul + ivdw];

  /* solvent or free energy loops follow directly after the corresponding
   * ordinary loops. It is only in the case of tabulated coulomb and
   * tabulated (or no) vdw interaction both options are available.
   * Note that we can never have them simultaneously, though.
   * No error checking here!
   */
  if (bFree) 
    nn += (fabs(fr->sc_alpha)<GMX_REAL_MIN) ? 1 : 2;
  else {
    /* We never combine solvent opt and free energy */
    nn += solopt;
    if((solopt>0) && (icoul==3 && (ivdw==0 || ivdw==3 || ivdw==4)))
      nn += 2; /* solvent comes after the two free energy	loops */   
  }
  
  return nn;
}

static int correct_box_elem(tensor box,int v,int d)
{
  int shift;

  shift = 0;

  /* correct elem d of vector v with vector d */
  while (box[v][d] > BOX_MARGIN*box[d][d]) {
      if(stdlog)
      {
          fprintf(stdlog,"Correcting invalid box:\n");
          pr_rvecs(stdlog,0,"old box",box,DIM);
      }
      rvec_dec(box[v],box[d]);
      shift--;
      if(stdlog)
          pr_rvecs(stdlog,0,"new box",box,DIM);
  } 
  while (-box[v][d] > BOX_MARGIN*box[d][d]) {
      if(stdlog)
      {
          fprintf(stdlog,"Correcting invalid box:\n");
          pr_rvecs(stdlog,0,"old box",box,DIM);
      }
      rvec_inc(box[v],box[d]);
      shift++;
      if(stdlog)
          pr_rvecs(stdlog,0,"new box",box,DIM);
  }

  return shift;
}

void correct_box(tensor box,t_forcerec *fr,t_graph *g)
{
  int zy,zx,yx,x,y,z,shift,l,i;

  /* check if the box still obeys the restrictions, if not, correct it */
  zy = correct_box_elem(box,ZZ,YY);
  zx = correct_box_elem(box,ZZ,XX);
  yx = correct_box_elem(box,YY,XX);
  
  if (zy || zx || yx) {
    /* correct the graph */
    for(i=0; i<g->nnodes; i++) {
      g->ishift[i][YY] -= g->ishift[i][ZZ]*zy;
      g->ishift[i][XX] -= g->ishift[i][ZZ]*zx;
      g->ishift[i][XX] -= g->ishift[i][YY]*yx;
    }
    /* correct the shift indices of the short-range neighborlists */
    for(l=0; l<eNL_NR; l++)
      for(i=0; i<fr->nlist_sr[l].nri; i++) {
	shift = fr->nlist_sr[l].shift[i];
	x = IS2X(shift);
	y = IS2Y(shift);
	z = IS2Z(shift);
	y -= z*zy;
	x -= z*zx;
	x -= y*yx;
	shift = XYZ2IS(x,y,z);
	if (shift<0 || shift>=SHIFTS)
	  fatal_error(0,"Could not correct too skewed box");
	fr->nlist_sr[l].shift[i] = shift;
      }
  }
}

void init_neighbor_list(FILE *log,t_forcerec *fr,int homenr)
{
  /* Make maxlr tunable! (does not seem to be a big difference though) 
   * This parameter determines the number of i particles in a long range 
   * neighbourlist. Too few means many function calls, too many means
   * cache trashing.
   */
  int maxsr,maxsr_mno,maxsr_wat,maxlr,maxlr_mno,maxlr_wat;
  
  maxsr     = homenr-fr->nWatMol*3-(int)(fr->nMNOMol*fr->nMNOav[0]);
  if (maxsr < 0)
    fatal_error(0,"%s, %d: Negative number of short range atoms.\n"
		"Call your Gromacs dealer for assistance.",__FILE__,__LINE__);
  maxsr_mno = fr->nMNOMol;
  maxsr_wat = fr->nWatMol; 
  if (fr->bTwinRange) {
    maxlr     = 50;
    maxlr_mno = min(fr->nMNOMol,maxlr);
    maxlr_wat = min(fr->nWatMol,maxlr);
  }
  else {
    maxlr = maxlr_mno = maxlr_wat = 0;
  }  
  init_nblist(&fr->nlist_sr[eNL_VDWQQ],&fr->nlist_lr[eNL_VDWQQ],
	      maxsr,maxlr,esolNO,nbf_index(fr,TRUE, TRUE, FALSE,esolNO));
  init_nblist(&fr->nlist_sr[eNL_VDW],&fr->nlist_lr[eNL_VDW],
	      maxsr,maxlr,esolNO,nbf_index(fr,TRUE, FALSE,FALSE,esolNO));
  init_nblist(&fr->nlist_sr[eNL_QQ],&fr->nlist_lr[eNL_QQ],
	      maxsr,maxlr,esolNO,nbf_index(fr,FALSE,TRUE, FALSE,esolNO));
  init_nblist(&fr->nlist_sr[eNL_VDWQQ_SOLMNO],&fr->nlist_lr[eNL_VDWQQ_SOLMNO],
	      maxsr_mno,maxlr_mno,esolMNO,nbf_index(fr,TRUE, TRUE, FALSE,esolMNO));
  init_nblist(&fr->nlist_sr[eNL_VDW_SOLMNO],&fr->nlist_lr[eNL_VDW_SOLMNO],
	      maxsr_mno,maxlr_mno,esolMNO,nbf_index(fr,TRUE, FALSE, FALSE,esolMNO));
  init_nblist(&fr->nlist_sr[eNL_QQ_SOLMNO],&fr->nlist_lr[eNL_QQ_SOLMNO],
	      maxsr_mno,maxlr_mno,esolMNO,nbf_index(fr,FALSE,TRUE, FALSE,esolMNO));
  init_nblist(&fr->nlist_sr[eNL_VDWQQ_WATER],&fr->nlist_lr[eNL_VDWQQ_WATER],
	      maxsr_wat,maxlr_wat,esolWATER,nbf_index(fr,TRUE, TRUE, FALSE,esolWATER));
  init_nblist(&fr->nlist_sr[eNL_QQ_WATER],&fr->nlist_lr[eNL_QQ_WATER],
	      maxsr_wat,maxlr_wat,esolWATER,nbf_index(fr,FALSE,TRUE, FALSE,esolWATER));
  init_nblist(&fr->nlist_sr[eNL_VDWQQ_WATERWATER],&fr->nlist_lr[eNL_VDWQQ_WATERWATER],
	      maxsr_wat,maxlr_wat,esolWATERWATER,nbf_index(fr,TRUE, TRUE, FALSE,esolWATERWATER));
  init_nblist(&fr->nlist_sr[eNL_QQ_WATERWATER],&fr->nlist_lr[eNL_QQ_WATERWATER],
	      maxsr_wat,maxlr_wat,esolWATERWATER,nbf_index(fr,FALSE,TRUE, FALSE,esolWATERWATER));
	  
  if (fr->efep != efepNO) {
    init_nblist(&fr->nlist_sr[eNL_VDWQQ_FREE],&fr->nlist_lr[eNL_VDWQQ_FREE],
		maxsr,maxlr,esolNO,nbf_index(fr,TRUE, TRUE, TRUE,esolNO));
    init_nblist(&fr->nlist_sr[eNL_VDW_FREE],&fr->nlist_lr[eNL_VDW_FREE],
		maxsr,maxlr,esolNO,nbf_index(fr,TRUE, FALSE,TRUE,esolNO));
    init_nblist(&fr->nlist_sr[eNL_QQ_FREE],&fr->nlist_lr[eNL_QQ_FREE],
		maxsr,maxlr,esolNO,nbf_index(fr,FALSE,TRUE, TRUE,esolNO));
  }  
}

static void reset_nblist(t_nblist *nl)
{
  nl->nri       = 0;
  nl->nrj       = 0;
  nl->maxlen    = 0;
  if (nl->maxnri > 0) {
    nl->gid[0]   = -1;
    if (nl->maxnrj > 1) {
      nl->jindex[0] = 0;
      nl->jindex[1] = 0;
    }
  }
}

static void reset_neighbor_list(t_forcerec *fr,bool bLR,int eNL)
{
  int i;
  
  if (bLR) 
    reset_nblist(&(fr->nlist_lr[eNL]));
  else {
    for(i=0; (i<eNL_NR); i++)
      reset_nblist(&(fr->nlist_sr[i]));
  }
}

static inline void new_i_nblist(t_nblist *nlist,
				    int ftype,atom_id i_atom,int shift,int gid,
				    int *mno)
{
  int    i,k,nri,nshift;
    
  if (nlist->maxnrj <= nlist->nrj + NLJ_INC-1) {
    if (debug)
      fprintf(debug,"Adding %5d J particles for nblist %s\n",NLJ_INC,
	      interaction_function[ftype].longname);

    nlist->maxnrj += NLJ_INC;
    srenew(nlist->jjnr,nlist->maxnrj);
  }

  nri = nlist->nri;

  /* Check whether we have to increase the i counter */
  if ((nlist->iinr[nri]  != i_atom) || 
      (nlist->shift[nri] != shift) || 
      (nlist->gid[nri]   != gid)) {
    /* This is something else. Now see if any entries have 
     * been added in the list of the previous atom.
     */
    if ((nlist->jindex[nri+1] > nlist->jindex[nri]) && 
	(nlist->gid[nri] != -1)) {
      
      /* If so increase the counter */
      nlist->nri++;
      nri++;
      if (nlist->nri >= nlist->maxnri) {
	nlist->maxnri += NLI_INC;
	reallocate_nblist(nlist);
      }
    }
    /* Set the number of neighbours and the atom number */
    nlist->jindex[nri+1] = nlist->jindex[nri];
    nlist->iinr[nri]     = i_atom;
    nlist->gid[nri]      = gid;
    nlist->shift[nri]    = shift;
    if (mno) {
      /* Three here comes from M, N, O, not number of particles */
      for(k=0; k<3; k++)
	nlist->nsatoms[3*nri+k] = mno[k];
    }
  }
}

#ifdef SORTNLIST
#define aswap(v,i,j) {  \
  atom_id temp;         \
                        \
  temp=v[i];            \
  v[i]=v[j];            \
  v[j]=temp;            \
}

static void quicksort(atom_id v[], int left, int right)
{
  int i,last;

  if (left >= right)                    /* Do nothing if array contains */
    return;                             /* fewer than two elements      */
  aswap(v,left,(left+right)/2);         /* Move partition element       */
  last=left;                            /* to v[0]                      */
  for(i=left+1; (i<=right); i++)        /* partition                    */
    if (v[i] < v[left]) {
      last++;
      aswap(v,last,i);                  /* watch out for macro trick    */
    }
  aswap(v,left,last);                   /* restore partition element    */
  quicksort(v,left,last-1);
  quicksort(v,last+1,right);
}
#endif

static inline void close_i_nblist(t_nblist *nlist) 
{
  int nri = nlist->nri;
  int len;
  
  nlist->jindex[nri+1] = nlist->nrj;

  len=nlist->nrj -  nlist->jindex[nri];
  /* Three here comes from M, N, O, not number of particles */
  if (nlist->solvent==esolMNO)
    len *= nlist->nsatoms[3*nri];
  
  /* nlist length for water i molecules is treated statically 
   * in the innerloops 
   */
  if(len > nlist->maxlen)
    nlist->maxlen = len;
}

static inline void close_nblist(t_nblist *nlist)
{
  if (nlist->maxnri > 0) {
    int nri = nlist->nri;
    
    if ((nlist->jindex[nri+1] > nlist->jindex[nri]) && 
	(nlist->gid[nri] != -1)) {
      nlist->nri++;
      nlist->jindex[nri+2] = nlist->nrj;
    }
  }
}

static inline void close_neighbor_list(t_forcerec *fr,bool bLR,int eNL)
{
  int i;

  if (bLR)
    close_nblist(&(fr->nlist_lr[eNL]));
  else {
    for(i=0; (i<eNL_NR); i++) 
      close_nblist(&(fr->nlist_sr[i]));
  }
}

static void add_j_to_nblist(t_nblist *nlist,atom_id j_atom)
{
  int nrj=nlist->nrj;
  
  nlist->jjnr[nrj] = j_atom;
  nlist->nrj ++;
}

static inline void put_in_list(bool bHaveLJ[],
			       int ngid,t_mdatoms *md,
			       int icg,int jgid,int nj,atom_id jjcg[],
			       atom_id index[],
			       /* atom_id a[], */
			       t_excl bExcl[],int shift,
			       t_forcerec *fr,bool bLR,
			       bool bVDWOnly,bool bCoulOnly)
{
  /* The a[] index has been removed,
     to put it back in i_atom should be a[i0] and jj should be a[jj].
  */
  t_nblist  *vdwc,*vdw,*coul;
  t_nblist  *vdwc_ww=NULL,*coul_ww=NULL;
  t_nblist  *vdwc_free=NULL,*vdw_free=NULL,*coul_free=NULL;
  
  int 	    i,j,jcg,igid,gid,ind_ij;
  atom_id   jj,jj0,jj1,i_atom;
  int       i0,nicg,len;
  
  int       *type,*typeB;
  unsigned short    *cENER;
  real      *charge,*chargeB;
  real      qi,qiB,qq,rlj;
  bool      bWater,bMNO,bFree,bFreeJ,bNotEx,*bPert;
  
#ifdef SORTNLIST
  /* Quicksort the charge groups in the neighbourlist to obtain
   * better caching properties. We do this only for the short range, 
   * i.e. when we use the nlist more than once
   */
  
  if (!bLR) 
    quicksort(jjcg,0,nj-1);
#endif
  /* Copy some pointers */
  charge  = md->chargeA;
  chargeB = md->chargeB;
  type    = md->typeA;
  typeB   = md->typeB;
  cENER   = md->cENER;
  bPert   = md->bPerturbed;
  
  /* Check whether this molecule is a water molecule */
  i0     = index[icg];
  nicg   = index[icg+1]-i0;
  bWater = (fr->solvent_type[icg] == esolWATER);
  bMNO   = (fr->solvent_type[icg] == esolMNO);

  /* Unpack pointers to neighbourlist structs */
  if (bLR) {
    /* Long range */
    if (bWater) {
      vdwc = &fr->nlist_lr[eNL_VDWQQ_WATER];
      vdw  = &fr->nlist_lr[eNL_VDW];
      coul = &fr->nlist_lr[eNL_QQ_WATER];
#ifndef DISABLE_WATERWATER_LOOPS
      vdwc_ww = &fr->nlist_lr[eNL_VDWQQ_WATERWATER];
      coul_ww = &fr->nlist_lr[eNL_QQ_WATERWATER];
#endif
    } else if(bMNO) {
      vdwc = &fr->nlist_lr[eNL_VDWQQ_SOLMNO];
      vdw  = &fr->nlist_lr[eNL_VDW_SOLMNO];
      coul = &fr->nlist_lr[eNL_QQ_SOLMNO];
    }
    else {
      vdwc = &fr->nlist_lr[eNL_VDWQQ];
      vdw  = &fr->nlist_lr[eNL_VDW];
      coul = &fr->nlist_lr[eNL_QQ];
    }
    if (fr->efep != efepNO) {
      vdwc_free = &fr->nlist_lr[eNL_VDWQQ_FREE];
      vdw_free  = &fr->nlist_lr[eNL_VDW_FREE];
      coul_free = &fr->nlist_lr[eNL_QQ_FREE];
    }
  }
  else {
    /* Short range */
    if (bWater) {
      vdwc = &fr->nlist_sr[eNL_VDWQQ_WATER];
      vdw  = &fr->nlist_sr[eNL_VDW];
      coul = &fr->nlist_sr[eNL_QQ_WATER];
#ifndef DISABLE_WATERWATER_LOOPS
      vdwc_ww = &fr->nlist_sr[eNL_VDWQQ_WATERWATER];
      coul_ww = &fr->nlist_sr[eNL_QQ_WATERWATER];
#endif
    } else if(bMNO) {
      vdwc = &fr->nlist_sr[eNL_VDWQQ_SOLMNO];
      vdw  = &fr->nlist_sr[eNL_VDW_SOLMNO];
      coul = &fr->nlist_sr[eNL_QQ_SOLMNO];
    }
    else {
      vdwc = &fr->nlist_sr[eNL_VDWQQ];
      vdw  = &fr->nlist_sr[eNL_VDW];
      coul = &fr->nlist_sr[eNL_QQ];
    }
    if (fr->efep != efepNO) {
      vdwc_free = &fr->nlist_sr[eNL_VDWQQ_FREE];
      vdw_free  = &fr->nlist_sr[eNL_VDW_FREE];
      coul_free = &fr->nlist_sr[eNL_QQ_FREE];
    }
  }
  
  if (fr->efep==efepNO) {
    if (bWater) {
      /* Loop over the atoms in the i charge group */    
      i_atom  = i0;
      igid    = cENER[i_atom];
      gid     = GID(igid,jgid,ngid);
      /* Create new i_atom for each energy group */
      if (!bCoulOnly && !bVDWOnly) {
	new_i_nblist(vdwc,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,NULL);
#ifndef DISABLE_WATERWATER_LOOPS
	new_i_nblist(vdwc_ww,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,NULL);
#endif
      }
      if (!bCoulOnly)
	new_i_nblist(vdw,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,NULL);
      if (!bVDWOnly) {
	new_i_nblist(coul,bLR ? F_LR : F_SR,i_atom,shift,gid,NULL);
#ifndef DISABLE_WATERWATER_LOOPS
	new_i_nblist(coul_ww,bLR ? F_LR : F_SR,i_atom,shift,gid,NULL);
#endif
      }      
      /* Loop over the j charge groups */
      for(j=0; (j<nj); j++) {
	jcg=jjcg[j];
	
	if (jcg==icg)
	  continue;
	
	jj0 = index[jcg];
	if (bWater && (fr->solvent_type[jcg] == esolWATER)) {
	  if (bVDWOnly)
	    add_j_to_nblist(vdw,jj0);
	  else {
#ifndef DISABLE_WATERWATER_LOOPS
	    if (bCoulOnly)
	      add_j_to_nblist(coul_ww,jj0);
	    else
	      add_j_to_nblist(vdwc_ww,jj0);
#else
	    if (bCoulOnly)
	      add_j_to_nblist(coul,jj0);
	    else
	      add_j_to_nblist(vdwc,jj0);
	    add_j_to_nblist(coul,jj0+1);
	    add_j_to_nblist(coul,jj0+2);	    
#endif
	  }
	} else {
	  jj1 = index[jcg+1];
	  
	  if (bCoulOnly) {
	    for(jj=jj0; (jj<jj1); jj++) {
	      if (fabs(charge[jj]) > GMX_REAL_MIN)
		add_j_to_nblist(coul,jj);
	    }
	  } else if (bVDWOnly) {
	    for(jj=jj0; (jj<jj1); jj++) 
	      if (bHaveLJ[type[jj]])
		add_j_to_nblist(vdw,jj);
	  } else {
	    for(jj=jj0; (jj<jj1); jj++) {
	      if (bHaveLJ[type[jj]]) {
		if (fabs(charge[jj]) > GMX_REAL_MIN)
		  add_j_to_nblist(vdwc,jj);
		else
		  add_j_to_nblist(vdw,jj);
	      } else if (fabs(charge[jj]) > GMX_REAL_MIN)
		add_j_to_nblist(coul,jj);
	    }
	  }
	}
      }
      close_i_nblist(vdw); 
      close_i_nblist(coul); 
      close_i_nblist(vdwc);  
#ifndef DISABLE_WATERWATER_LOOPS
      close_i_nblist(coul_ww);
      close_i_nblist(vdwc_ww); 
#endif
    } else if (bMNO) {
      /* MNO solvent as i charge group, no free energy */
      i_atom  = i0;
      igid    = cENER[i_atom];
      gid     = GID(igid,jgid,ngid);
      
      /* Create new i_atom for each energy group */
      if (!bCoulOnly && !bVDWOnly)
	new_i_nblist(vdwc,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,
		     &(fr->mno_index[icg*3]));
      if (!bCoulOnly)
	new_i_nblist(vdw,bLR ? F_LR : F_SR,i_atom,shift,gid,
		     &(fr->mno_index[icg*3]));
      if (!bVDWOnly)
	new_i_nblist(coul,bLR ? F_LR : F_SR,i_atom,shift,gid,
		     &(fr->mno_index[icg*3]));
      
      /* Loop over the j charge groups */
      for(j=0; (j<nj); j++) {
	jcg=jjcg[j];
	
	if (jcg == icg)
	  continue;
	
	jj0 = index[jcg];
	jj1=index[jcg+1];
	/* Finally loop over the atoms in the j-charge group */
	for(jj=jj0; (jj<jj1); jj++) {
	  if (bCoulOnly) {
	    if (fabs(charge[jj]) > GMX_REAL_MIN)
	      add_j_to_nblist(coul,jj);
	  } else if (bVDWOnly) {
	    if (bHaveLJ[type[jj]])
	      add_j_to_nblist(vdw,jj);
	  } else {
	    if (bHaveLJ[type[jj]]) {
	      if (fabs(charge[jj]) > GMX_REAL_MIN)
		add_j_to_nblist(vdwc,jj);
	      else
		add_j_to_nblist(vdw,jj);
	    } else if (fabs(charge[jj]) > GMX_REAL_MIN)
	      add_j_to_nblist(coul,jj);
	  }
	}
	close_i_nblist(vdw);
	close_i_nblist(coul);
	close_i_nblist(vdwc);
      }
    } else { /* no solvent as i charge group */
      /* Loop over the atoms in the i charge group */    
      for(i=0; i<nicg; i++) {
	i_atom  = i0+i;
	igid    = cENER[i_atom];
	gid     = GID(igid,jgid,ngid);
	qi      = charge[i_atom];
	
	/* Create new i_atom for each energy group */
	if (!bCoulOnly && !bVDWOnly) 
	  new_i_nblist(vdwc,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,NULL);
	if (!bCoulOnly)   
	  new_i_nblist(vdw,bLR ? F_LR : F_SR,i_atom,shift,gid,NULL);
	if (!bVDWOnly) 
	  new_i_nblist(coul,bLR ? F_LR : F_SR,i_atom,shift,gid,NULL);
	
	if (!(bVDWOnly || fabs(qi)<GMX_REAL_MIN) || !(bCoulOnly || !bHaveLJ[type[i_atom]])) {
	  /* Loop over the j charge groups */
	  for(j=0; (j<nj); j++) {
	    jcg=jjcg[j];
	    
	    /* Check for large charge groups */
	    if (jcg == icg) 
	      jj0 = i0 + i + 1;
	    else 
	      jj0 = index[jcg];
	    
	    jj1=index[jcg+1];
	    /* Finally loop over the atoms in the j-charge group */	
	    for(jj=jj0; jj<jj1; jj++) {
	      bNotEx = NOTEXCL(bExcl,i,jj);
	      
	      if (bNotEx) {
		if (bCoulOnly) { 
                  if (fabs(charge[jj]) > GMX_REAL_MIN)
                    add_j_to_nblist(coul,jj);
		} else if (bVDWOnly) {
		  if (bHaveLJ[type[jj]])
		    add_j_to_nblist(vdw,jj);
		} else {
		  if (bHaveLJ[type[jj]]) {
		    if (fabs(qi) > GMX_REAL_MIN && (fabs(charge[jj]) > GMX_REAL_MIN))
		      add_j_to_nblist(vdwc,jj);
		    else
		      add_j_to_nblist(vdw,jj);
		  } else if (fabs(qi) > GMX_REAL_MIN && (fabs(charge[jj]) > GMX_REAL_MIN))
		    add_j_to_nblist(coul,jj);
		}
	      }
	    }
	  }
	}
	close_i_nblist(vdw);
	close_i_nblist(coul);
	close_i_nblist(vdwc);
      }
    }
  } else { /* we are doing free energy */
    /* Loop over the atoms in the i charge group */    
    for(i=0; i<nicg; i++) {
      i_atom  = i0+i;
      igid    = cENER[i_atom];
      gid     = GID(igid,jgid,ngid);
      qi      = charge[i_atom];
      qiB     = chargeB[i_atom];

      /* Create new i_atom for each energy group */
      if (!bCoulOnly && !bVDWOnly) 
	new_i_nblist(vdwc,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,
		     bMNO ? &(fr->mno_index[icg*3]) : NULL);
      if (!bCoulOnly)   
	new_i_nblist(vdw,bLR ? F_LR : F_SR,i_atom,shift,gid,
		     bMNO ? &(fr->mno_index[icg*3]) : NULL);
      if (!bVDWOnly) 
	new_i_nblist(coul,bLR ? F_LR : F_SR,i_atom,shift,gid,
		     bMNO ? &(fr->mno_index[icg*3]) : NULL);
      new_i_nblist(vdw_free,F_DVDL,i_atom,shift,gid,NULL);
      new_i_nblist(coul_free,F_DVDL,i_atom,shift,gid,NULL);
      new_i_nblist(vdwc_free,F_DVDL,i_atom,shift,gid,NULL);

      if (!(bVDWOnly || (fabs(qi)<GMX_REAL_MIN && fabs(qiB)<GMX_REAL_MIN)) || 
	  !(bCoulOnly || (!bHaveLJ[type[i_atom]] && !bHaveLJ[typeB[i_atom]]))) {
	/* Loop over the j charge groups */
	for(j=0; (j<nj); j++) {
	  jcg=jjcg[j];
	  
	  /* Check for large charge groups */
	  if (jcg == icg) 
	    jj0 = i0 + i + 1;
	  else 
	    jj0 = index[jcg];
	  
	  jj1=index[jcg+1];
	  /* Finally loop over the atoms in the j-charge group */	
	  bFree = bPert[i_atom];
	  for(jj=jj0; (jj<jj1); jj++) {
	    bFreeJ = bFree || bPert[jj];
	    /* Complicated if, because the water H's should also
	     * see perturbed j-particles
	     */
	    if ((!bWater && !bMNO) || i==0 || bFreeJ) {
	      bNotEx = NOTEXCL(bExcl,i,jj);
	      
	      if (bNotEx) {
                if (bFreeJ) {
		  if (bCoulOnly)
		    add_j_to_nblist(coul_free,jj);
		  else if (bVDWOnly)
		    add_j_to_nblist(vdw_free,jj);
		  else
		    add_j_to_nblist(vdwc_free,jj);
		} else if (bCoulOnly) { 
                  /* This is done whether or  not bWater is set */
                  if (fabs(charge[jj]) > GMX_REAL_MIN)
                    add_j_to_nblist(coul,jj);
                } else if (bVDWOnly) { 
                  if (bHaveLJ[type[jj]])
                    add_j_to_nblist(vdw,jj);
                } else {
                  if (bHaveLJ[type[jj]]) {
                    if (fabs(qi) > GMX_REAL_MIN && (fabs(charge[jj]) > GMX_REAL_MIN))
                      add_j_to_nblist(vdwc,jj);
                    else
                      add_j_to_nblist(vdw,jj);
                  } else if (fabs(qi) > GMX_REAL_MIN && (fabs(charge[jj]) > GMX_REAL_MIN))
                    add_j_to_nblist(coul,jj);
                }
	      }
	    }
	  }
	}
      }
      close_i_nblist(vdw);
      close_i_nblist(coul);
      close_i_nblist(vdwc);
#ifndef DISABLE_WATERWATER_LOOPS
      if (bWater && (i==0)) {
	close_i_nblist(coul_ww);
	close_i_nblist(vdwc_ww); 
      }
#endif
      close_i_nblist(vdw_free);
      close_i_nblist(coul_free);
      close_i_nblist(vdwc_free);
    }
  }
}

/*
static void setexcl(int nri,atom_id ia[],t_block *excl,bool b,
	            t_excl bexcl[])
{
  atom_id k;
  int     i,inr;
  
  if (b) {
    for(i=0; (i<nri); i++) {
      inr = ia[i];
      for(k=excl->index[inr]; (k<excl->index[inr+1]); k++) {
	SETEXCL(bexcl,i,excl->a[k]);
      }
    }
  }
  else {
    for(i=0; (i<nri); i++) {
      inr = ia[i];
      for(k=excl->index[inr]; (k<excl->index[inr+1]); k++) {
	RMEXCL(bexcl,i,excl->a[k]);
      }
    }
  }
}
*/

static void setexcl(atom_id start,atom_id end,t_block *excl,bool b,
		    t_excl bexcl[])
{
  atom_id i,k;
  
  if (b) {
    for(i=start; i<end; i++) {
      for(k=excl->index[i]; k<excl->index[i+1]; k++) {
	SETEXCL(bexcl,i-start,excl->a[k]);
      }
    }
  }
  else {
    for(i=start; i<end; i++) {
      for(k=excl->index[i]; k<excl->index[i+1]; k++) {
	RMEXCL(bexcl,i-start,excl->a[k]);
      }
    }
  }
}

int calc_naaj(int icg,int cgtot)
{
  int naaj;
  
  if ((cgtot % 2) == 1) {
    /* Odd number of charge groups, easy */
    naaj = 1+(cgtot/2);
  }
  else if ((cgtot % 4) == 0) {
    /* Multiple of four is hard */
    if (icg < cgtot/2) {
      if ((icg % 2) == 0)
	naaj=1+(cgtot/2);
      else
	naaj=cgtot/2;
    }
    else {
      if ((icg % 2) == 1)
	naaj=1+(cgtot/2);
      else
	naaj=cgtot/2;
    }
  }
  else {
    /* cgtot/2 = odd */
    if ((icg % 2) == 0)
      naaj=1+(cgtot/2);
    else
      naaj=cgtot/2;
  }
#ifdef DEBUG
  fprintf(log,"naaj=%d\n",naaj);
#endif
  return naaj;
}

/************************************************
 *
 *  S I M P L E      C O R E     S T U F F
 *
 ************************************************/

static real calc_image_tric(rvec xi,rvec xj,matrix box,
			    rvec b_inv,int *shift)
{
  /* This code assumes that the cut-off is smaller than
   * a half times the smallest diagonal element of the box.
   */
  const real h25=2.5;
  real dx,dy,dz;
  real r2;
  int  tx,ty,tz;
  
  /* Compute diff vector */
  dz=xj[ZZ]-xi[ZZ];
  dy=xj[YY]-xi[YY];
  dx=xj[XX]-xi[XX];
  
  /* Perform NINT operation, using trunc operation, therefore
   * we first add 2.5 then subtract 2 again
   */
  tz=dz*b_inv[ZZ]+h25;
  tz-=2;
  dz-=tz*box[ZZ][ZZ];
  dy-=tz*box[ZZ][YY];
  dx-=tz*box[ZZ][XX];

  ty=dy*b_inv[YY]+h25;
  ty-=2;
  dy-=ty*box[YY][YY];
  dx-=ty*box[YY][XX];

  tx=dx*b_inv[XX]+h25;
  tx-=2;
  dx-=tx*box[XX][XX];
  
  /* Distance squared */
  r2=(dx*dx)+(dy*dy)+(dz*dz);

  *shift=XYZ2IS(tx,ty,tz);

  return r2;
}

static real calc_image_rect(rvec xi,rvec xj,rvec box_size,
			    rvec b_inv,int *shift)
{
  const real h15=1.5;
  real ddx,ddy,ddz;
  real dx,dy,dz;
  real r2;
  int  tx,ty,tz;
  
  /* Compute diff vector */
  dx=xj[XX]-xi[XX];
  dy=xj[YY]-xi[YY];
  dz=xj[ZZ]-xi[ZZ];
  
  /* Perform NINT operation, using trunc operation, therefore
   * we first add 1.5 then subtract 1 again
   */
  tx=dx*b_inv[XX]+h15;
  ty=dy*b_inv[YY]+h15;
  tz=dz*b_inv[ZZ]+h15;
  tx--;
  ty--;
  tz--;
  
  /* Correct diff vector for translation */
  ddx=tx*box_size[XX]-dx;
  ddy=ty*box_size[YY]-dy;
  ddz=tz*box_size[ZZ]-dz;
  
  /* Distance squared */
  r2=(ddx*ddx)+(ddy*ddy)+(ddz*ddz);
  
  *shift=XYZ2IS(tx,ty,tz);

  return r2;
}

static void add_simple(t_ns_buf *nsbuf,int nrj,atom_id cg_j,
		       bool bHaveLJ[],int ngid,t_mdatoms *md,
		       int icg,int jgid,t_block *cgs,t_excl bexcl[],
		       int shift,t_forcerec *fr)
{
  if (nsbuf->ncg >= MAX_CG) {
    put_in_list(bHaveLJ,ngid,md,icg,jgid,nsbuf->ncg,nsbuf->jcg,
		cgs->index,/* cgs->a, */ bexcl,shift,fr,FALSE,FALSE,FALSE);
    /* Reset buffer contents */
    nsbuf->ncg = nsbuf->nj = 0;
  }
  nsbuf->jcg[nsbuf->ncg++]=cg_j;
  nsbuf->nj += nrj;
}

static void ns_inner_tric(rvec x[],int icg,bool *i_eg_excl,
			  int njcg,atom_id jcg[],
			  matrix box,rvec b_inv,real rcut2,
			  t_block *cgs,t_ns_buf **ns_buf,unsigned short gid[],
			  bool bHaveLJ[],int ngid,t_mdatoms *md,
			  t_excl bexcl[],t_forcerec *fr)
{
  int      shift;
  int      j,nrj,jgid;
  atom_id  cg_j,*cgindex /* ,*cga */;
  t_ns_buf *nsbuf;
  
  cgindex = cgs->index;
  /* cga     = cgs->a; */
  shift   = CENTRAL;
  for(j=0; (j<njcg); j++) {
    cg_j   = jcg[j];
    nrj    = cgindex[cg_j+1]-cgindex[cg_j];
    if (calc_image_tric(x[icg],x[cg_j],box,b_inv,&shift) < rcut2) {
      /* jgid  = gid[cga[cgindex[cg_j]]]; */
      jgid  = gid[cgindex[cg_j]];
      if (!i_eg_excl[jgid]) {
	add_simple(&ns_buf[jgid][shift],nrj,cg_j,
		   bHaveLJ,ngid,md,icg,jgid,cgs,bexcl,shift,fr);
      }
    }
  }
}

static void ns_inner_rect(rvec x[],int icg,bool *i_eg_excl,
			  int njcg,atom_id jcg[],
			  bool bBox,rvec box_size,rvec b_inv,real rcut2,
			  t_block *cgs,t_ns_buf **ns_buf,unsigned short gid[],
			  bool bHaveLJ[],int ngid,t_mdatoms *md,
			  t_excl bexcl[],t_forcerec *fr)
{
  int      shift;
  int      j,nrj,jgid;
  atom_id  cg_j,*cgindex /* ,*cga */;
  t_ns_buf *nsbuf;

  cgindex = cgs->index;
  /* cga     = cgs->a; */
  if (bBox) {
    shift = CENTRAL;
    for(j=0; (j<njcg); j++) {
      cg_j   = jcg[j];
      nrj    = cgindex[cg_j+1]-cgindex[cg_j];
      if (calc_image_rect(x[icg],x[cg_j],box_size,b_inv,&shift) < rcut2) {
	/* jgid  = gid[cga[cgindex[cg_j]]]; */
	jgid  = gid[cgindex[cg_j]];
	if (!i_eg_excl[jgid]) {
	  add_simple(&ns_buf[jgid][shift],nrj,cg_j,
		     bHaveLJ,ngid,md,icg,jgid,cgs,bexcl,shift,fr);
	}
      }
    }
  } 
  else {
    for(j=0; (j<njcg); j++) {
      cg_j   = jcg[j];
      nrj    = cgindex[cg_j+1]-cgindex[cg_j];
      if ((rcut2 < GMX_REAL_MIN) || (distance2(x[icg],x[cg_j]) < rcut2)) {
	/* jgid  = gid[cga[cgindex[cg_j]]]; */
	jgid  = gid[cgindex[cg_j]];
	if (!i_eg_excl[jgid]) {
	  add_simple(&ns_buf[jgid][CENTRAL],nrj,cg_j,
		     bHaveLJ,ngid,md,icg,jgid,cgs,bexcl,CENTRAL,fr);
	}
      }
    }
  }
}

static int ns_simple_core(t_forcerec *fr,
			  t_topology *top,
			  t_mdatoms *md,
			  matrix box,rvec box_size,
			  t_excl bexcl[],
			  int ngid,t_ns_buf **ns_buf,
			  bool bHaveLJ[])
{
  static   atom_id  *aaj=NULL;
  int      naaj,k;
  real     rlist2;
  int      nsearch,icg,jcg,i0,nri,nn;
  t_ns_buf *nsbuf;
  /* atom_id  *i_atoms; */
  t_block  *cgs=&(top->blocks[ebCGS]);
  t_block  *excl=&(top->atoms.excl);
  rvec     b_inv;
  int      m;
  bool     bBox,bTriclinic,*i_eg_excl;
  
  if (aaj==NULL) {
    snew(aaj,2*cgs->nr);
    for(jcg=0; (jcg<cgs->nr); jcg++) {
      aaj[jcg]=jcg;
      aaj[jcg+cgs->nr]=jcg;
    }
  }
  rlist2 = sqr(fr->rlist);

  bBox = (fr->ePBC != epbcNONE);
  if (bBox)
    for(m=0; (m<DIM); m++)
      b_inv[m]=divide(1.0,box_size[m]);
  bTriclinic = TRICLINIC(box);

  nsearch=0;
  for (icg=fr->cg0; (icg<fr->hcg); icg++) {
    /*
    i0        = cgs->index[icg];
    nri       = cgs->index[icg+1]-i0;
    i_atoms   = &(cgs->a[i0]);
    i_eg_excl = fr->eg_excl + ngid*md->cENER[*i_atoms];
    setexcl(nri,i_atoms,excl,TRUE,bexcl);
    */
    i_eg_excl = fr->eg_excl + ngid*md->cENER[cgs->index[icg]];
    setexcl(cgs->index[icg],cgs->index[icg+1],excl,TRUE,bexcl);
    
    naaj=calc_naaj(icg,cgs->nr);
    if (bTriclinic)
      ns_inner_tric(fr->cg_cm,icg,i_eg_excl,naaj,&(aaj[icg]),
		    box,b_inv,rlist2,cgs,ns_buf,md->cENER,
		    bHaveLJ,ngid,md,bexcl,fr);
    else
      ns_inner_rect(fr->cg_cm,icg,i_eg_excl,naaj,&(aaj[icg]),
		    bBox,box_size,b_inv,rlist2,cgs,ns_buf,md->cENER,
		    bHaveLJ,ngid,md,bexcl,fr);
    nsearch += naaj;
    
    for(nn=0; (nn<ngid); nn++) {
      for(k=0; (k<SHIFTS); k++) {
	nsbuf = &(ns_buf[nn][k]);
	if (nsbuf->ncg > 0) {
	  put_in_list(bHaveLJ,ngid,md,icg,nn,nsbuf->ncg,nsbuf->jcg,
		      cgs->index,/* cgs->a, */ bexcl,k,fr,FALSE,FALSE,FALSE);
	  nsbuf->ncg=nsbuf->nj=0;
	}
      }
    }
    /* setexcl(nri,i_atoms,excl,FALSE,bexcl); */
    setexcl(cgs->index[icg],cgs->index[icg+1],excl,FALSE,bexcl);
  }
  close_neighbor_list(fr,FALSE,-1);
  
  return nsearch;
}

/************************************************
 *
 *    N S 5     G R I D     S T U F F
 *
 ************************************************/

static inline void get_dx(int Nx,real gridx,real grid_x,real rc2,real x,
			      int *dx0,int *dx1,real *dcx2)
{
  real dcx,tmp;
  int  xgi,xgi0,xgi1,i;

  xgi = (int)(Nx+x*grid_x)-Nx;
  if (xgi < 0) {
    *dx0 = 0;
    xgi0 = -1;
    *dx1 = -1;
    xgi1 = 0;
  } else if (xgi >= Nx) {
    *dx0 = Nx;
    xgi0 = Nx-1;
    *dx1 = Nx-1;
    xgi1 = Nx;
  } else {
    dcx2[xgi] = 0;
    *dx0 = xgi;
    xgi0 = xgi-1;
    *dx1 = xgi;
    xgi1 = xgi+1;
  }

  for(i=xgi0; i>=0; i--) {
     dcx = (i+1)*gridx-x;
     tmp = dcx*dcx;
     if (tmp >= rc2)
       break;
     *dx0 = i;
     dcx2[i] = tmp;
  }
  for(i=xgi1; i<Nx; i++) {
     dcx = i*gridx-x;
     tmp = dcx*dcx;
     if (tmp >= rc2)
       break;
     *dx1 = i;
     dcx2[i] = tmp;
  }
}

#define sqr(x) ((x)*(x))
#define calc_dx2(XI,YI,ZI,y) (sqr(XI-y[XX])+sqr(YI-y[YY])+sqr(ZI-y[ZZ]))
#define calc_cyl_dx2(XI,YI,y) (sqr(XI-y[XX])+sqr(YI-y[YY]))
/****************************************************
 *
 *    F A S T   N E I G H B O R  S E A R C H I N G
 *
 *    Optimized neighboursearching routine using grid 
 *    at least 1x1x1, see GROMACS manual
 *
 ****************************************************/

static void do_longrange(FILE *log,t_commrec *cr,t_topology *top,t_forcerec *fr,
			 int ngid,t_mdatoms *md,int icg,
			 int jgid,int nlr,
			 atom_id lr[],t_excl bexcl[],int shift,
			 rvec x[],rvec box_size,t_nrnb *nrnb,
			 real lambda,real *dvdlambda,
			 t_groups *grps,bool bVDWOnly,bool bCoulOnly,
			 bool bDoForces,bool bHaveLJ[])
{
  int i;
  for(i=0; (i<eNL_NR); i++) {
    if ((fr->nlist_lr[i].nri > fr->nlist_lr[i].maxnri-32) || bDoForces) {
      close_neighbor_list(fr,TRUE,i);
      /* Evaluate the forces */
      do_fnbf(log,cr,fr,x,fr->f_twin,md,
	      grps->estat.ee[egLJLR],grps->estat.ee[egLR],box_size,
	      nrnb,lambda,dvdlambda,TRUE,i);
      
      reset_neighbor_list(fr,TRUE,i);
    }
  }

  if (!bDoForces) {  
    /* Put the long range particles in a list */
    put_in_list(bHaveLJ,ngid,md,icg,jgid,nlr,lr,top->blocks[ebCGS].index,
		/* top->blocks[ebCGS].a, */ bexcl,shift,fr,
		TRUE,bVDWOnly,bCoulOnly);
  }
}

static int ns5_core(FILE *log,t_commrec *cr,t_forcerec *fr,int cg_index[],
		    matrix box,rvec box_size,int ngid,
		    t_topology *top,t_groups *grps,
		    t_grid *grid,rvec x[],t_excl bexcl[],bool *bExcludeAlleg,
		    t_nrnb *nrnb,t_mdatoms *md,
		    real lambda,real *dvdlambda,
		    bool bHaveLJ[])
{
  static atom_id **nl_lr_ljc,**nl_lr_one,**nl_sr=NULL;
  static int     *nlr_ljc,*nlr_one,*nsr;
  static real *dcx2=NULL,*dcy2=NULL,*dcz2=NULL;
  
  t_block *cgs=&(top->blocks[ebCGS]);
  unsigned short  *gid=md->cENER;
  /* atom_id *i_atoms,*cgsindex=cgs->index; */
  int     tx,ty,tz,dx,dy,dz,cj;
#ifdef ALLOW_OFFDIAG_LT_HALFDIAG
  int zsh_ty,zsh_tx,ysh_tx;
#endif
  int     dx0,dx1,dy0,dy1,dz0,dz1;
  int     Nx,Ny,Nz,shift=-1,j,nrj,nns,nn=-1;
  real    gridx,gridy,gridz,grid_x,grid_y,grid_z;
  real    margin_x,margin_y;
  int     icg=-1,iicg,cgsnr,i0,nri,naaj,min_icg,icg_naaj,jjcg,cgj0,jgid;
  int     *grida,*gridnra,*gridind;
  bool    bVDWOnly,bCoulOnly;
  rvec    xi,*cgcm;
  real    r2,rs2,rvdw2,rcoul2,rm2,rl2,XI,YI,ZI,dcx,dcy,dcz,tmp1,tmp2;
  bool    *i_eg_excl;
  bool    use_twinrange,use_two_cutoffs;

  cgsnr    = cgs->nr;
  rs2      = sqr(fr->rlist);
  if (fr->bTwinRange) {
    rvdw2  = sqr(fr->rvdw);
    rcoul2 = sqr(fr->rcoulomb);
  } else {
    /* Workaround for a gcc -O3 or -ffast-math problem */
    rvdw2  = rs2;
    rcoul2 = rs2;
  }
  rm2 = min(rvdw2,rcoul2);
  rl2 = max(rvdw2,rcoul2);

  use_twinrange = (rs2 < rm2);
  use_two_cutoffs = (rm2 < rl2);

  /* Check which cutoff is largest, set booleans 
   * Since both options exclude each other, we can write it simple.
   */
  bVDWOnly  = (rvdw2 > rcoul2);
  bCoulOnly = !bVDWOnly;


  
  if (nl_sr == NULL) {
    /* Short range buffers */
    snew(nl_sr,ngid);
    /* Counters */
    snew(nsr,ngid);
    snew(nlr_ljc,ngid);
    snew(nlr_one,ngid);

    if (use_twinrange) 
      /* Long range VdW and Coul buffers */
      snew(nl_lr_ljc,ngid);
    
    if (use_two_cutoffs)
      /* Long range VdW or Coul only buffers */
      snew(nl_lr_one,ngid);
    
    for(j=0; (j<ngid); j++) {
      snew(nl_sr[j],MAX_CG);
      if (use_twinrange)
	snew(nl_lr_ljc[j],MAX_CG);
      if (use_two_cutoffs)
	snew(nl_lr_one[j],MAX_CG);
    }
    if (debug)
      fprintf(debug,"ns5_core: rs2 = %g, rvdw2 = %g, rcoul2 = %g (nm^2)\n",
	      rs2,rvdw2,rcoul2);
  }

  /* Unpack arrays */
  cgcm    = fr->cg_cm;
  Nx      = grid->nrx;
  Ny      = grid->nry;
  Nz      = grid->nrz;
  grida   = grid->a;
  gridind = grid->index;
  gridnra = grid->nra;
  nns     = 0;

  if (dcx2 == NULL) {
    /* Allocate tmp arrays */
    snew(dcx2,Nx*2);
    snew(dcy2,Ny*2);
    snew(dcz2,Nz*2);
  }

  gridx      = box[XX][XX]/grid->nrx;
  gridy      = box[YY][YY]/grid->nry;
  gridz      = box[ZZ][ZZ]/grid->nrz;
  grid_x     = 1/gridx;
  grid_y     = 1/gridy;
  grid_z     = 1/gridz;

#ifdef ALLOW_OFFDIAG_LT_HALFDIAG
  zsh_ty = floor(-box[ZZ][YY]/box[YY][YY]+0.5);
  zsh_tx = floor(-box[ZZ][XX]/box[XX][XX]+0.5);
  ysh_tx = floor(-box[YY][XX]/box[XX][XX]+0.5);
  if (zsh_tx!=0 && ysh_tx!=0)
    /* This could happen due to rounding, when both ratios are 0.5 */
    ysh_tx = 0;
#endif

  debug_gmx();
  
  /* Loop over charge groups */
  for(iicg=fr->cg0; (iicg < fr->hcg); iicg++) {
    icg      = cg_index[iicg];
    /* Consistency check */
    if (icg != iicg)
      fatal_error(0,"icg = %d, iicg = %d, file %s, line %d",icg,iicg,__FILE__,
		  __LINE__);

    /* Skip this charge group if all energy groups are excluded! */
    if(bExcludeAlleg[icg])
      continue;
    
    /*
    i0        = cgsindex[icg];
    nri       = cgsindex[icg+1]-i0;
    i_atoms   = &(cgsatoms[i0]);
    i_eg_excl = fr->eg_excl + ngid*gid[*i_atoms];
    */
    i_eg_excl = fr->eg_excl + ngid*gid[cgs->index[icg]];

    /* Set the exclusions for the atoms in charge group icg using
     * a bitmask
     */    
    /* setexcl(nri,i_atoms,&top->atoms.excl,TRUE,bexcl); */
    setexcl(cgs->index[icg],cgs->index[icg+1],&top->atoms.excl,TRUE,bexcl);
    
    /* Compute the number of charge groups that fall within the control
     * of this one (icg)
     */
    naaj     = calc_naaj(icg,cgsnr);
    icg_naaj = icg+naaj;
    min_icg  = icg_naaj-cgsnr;
    
    /* Changed iicg to icg, DvdS 990115 
     * (but see consistency check above, DvdS 990330) 
     */
#ifdef NS5DB
    fprintf(log,"icg=%5d, naaj=%5d\n",icg,naaj);
#endif
    /* Loop over shift vectors in three dimensions */
    for (tz=-1; tz<=1; tz++) {
      ZI = cgcm[icg][ZZ]+tz*box[ZZ][ZZ];
      /* Calculate range of cells in Z direction that have the shift tz */
      get_dx(Nz,gridz,grid_z,rcoul2,ZI,&dz0,&dz1,dcz2);
      if (dz0 > dz1)
	continue;
#ifdef ALLOW_OFFDIAG_LT_HALFDIAG
      for (ty=-1+zsh_ty*tz; ty<=1+zsh_ty*tz; ty++) {
#else
      for (ty=-1; ty<=1; ty++) {
#endif
	YI = cgcm[icg][YY]+ty*box[YY][YY]+tz*box[ZZ][YY];
	/* Calculate range of cells in Y direction that have the shift ty */
	get_dx(Ny,gridy,grid_y,rcoul2,YI,&dy0,&dy1,dcy2);
	if (dy0 > dy1)
	  continue;
#ifdef ALLOW_OFFDIAG_LT_HALFDIAG
	for (tx=-1+zsh_tx*tz+ysh_tx*ty; tx<=1+zsh_tx*tz+ysh_tx*ty; tx++) {
#else
        for (tx=-1; tx<=1; tx++) {
#endif
	  XI = cgcm[icg][XX]+tx*box[XX][XX]+ty*box[YY][XX]+tz*box[ZZ][XX];
	  /* Calculate range of cells in X direction that have the shift tx */
	  get_dx(Nx,gridx,grid_x,rcoul2,XI,&dx0,&dx1,dcx2);
	  if (dx0 > dx1)
	    continue;
	  /* Get shift vector */	  
	  shift=XYZ2IS(tx,ty,tz);
#ifdef NS5DB
	  assert(shift >= 0);
	  assert(shift < SHIFTS);
#endif
	  for(nn=0; (nn<ngid); nn++) {
	    nsr[nn]      = 0;
	    nlr_ljc[nn]  = 0;
	    nlr_one[nn] = 0;
	  }
#ifdef NS5DB
	  fprintf(log,"shift: %2d, dx0,1: %2d,%2d, dy0,1: %2d,%2d, dz0,1: %2d,%2d\n",
		  shift,dx0,dx1,dy0,dy1,dz0,dz1);
	  fprintf(log,"cgcm: %8.3f  %8.3f  %8.3f\n",cgcm[icg][XX],
		  cgcm[icg][YY],cgcm[icg][ZZ]);
	  fprintf(log,"xi:   %8.3f  %8.3f  %8.3f\n",XI,YI,ZI);
#endif
	  for (dx=dx0; (dx<=dx1); dx++) {
	    tmp1 = rcoul2 - dcx2[dx];
	    for (dy=dy0; (dy<=dy1); dy++) {
	      tmp2 = tmp1 - dcy2[dy];
	      if (tmp2 > 0)
		for (dz=dz0; (dz<=dz1); dz++) {
		  if (tmp2 > dcz2[dz]) {
		    /* Find grid-cell cj in which possible neighbours are */
		    cj   = xyz2ci(Ny,Nz,dx,dy,dz);
		    
		    /* Check out how many cgs (nrj) there in this cell */
		    nrj  = gridnra[cj];
		    
		    /* Find the offset in the cg list */
		    cgj0 = gridind[cj];
		    
		    /* Loop over cgs */
		    for (j=0; (j<nrj); j++) {
		      jjcg = grida[cgj0+j];
		      
		      /* check whether this guy is in range! */
		      if (((jjcg >= icg) && (jjcg < icg_naaj)) ||
			  ((jjcg < min_icg))) {
			r2=calc_dx2(XI,YI,ZI,cgcm[jjcg]);
			if (r2 < rl2) {
			  /* jgid = gid[cgsatoms[cgsindex[jjcg]]]; */
			  jgid = gid[cgs->index[jjcg]];
			  /* check energy group exclusions */
			  if (!i_eg_excl[jgid]) {
			    if (r2 < rs2) {
			      if (nsr[jgid] >= MAX_CG) {
				put_in_list(bHaveLJ,ngid,md,icg,jgid,
					    nsr[jgid],nl_sr[jgid],
					    cgs->index,/* cgsatoms, */ bexcl,
					    shift,fr,FALSE,FALSE,FALSE);
				nsr[jgid]=0;
			      }
			      nl_sr[jgid][nsr[jgid]++]=jjcg;
			    } else if (r2 < rm2) {
			      if (nlr_ljc[jgid] >= MAX_CG) {
				do_longrange(log,cr,top,fr,ngid,md,icg,jgid,
					     nlr_ljc[jgid],
					     nl_lr_ljc[jgid],bexcl,shift,x,
					     box_size,nrnb,
					     lambda,dvdlambda,grps,
					     FALSE,FALSE,FALSE,
					     bHaveLJ);
				nlr_ljc[jgid]=0;
			      }
			      nl_lr_ljc[jgid][nlr_ljc[jgid]++]=jjcg;
                              /* MSVC7 seems to have problems when rm2=rl2, 
			       * so I added this extra check to make sure we 
			       * have the nl_lr_one list before using it.
                               */
			    } else if (use_two_cutoffs) {
			      if (nlr_one[jgid] >= MAX_CG) {
				do_longrange(log,cr,top,fr,ngid,md,icg,jgid,
					     nlr_one[jgid],
					     nl_lr_one[jgid],bexcl,shift,x,
					     box_size,nrnb,
					     lambda,dvdlambda,grps,
					     bVDWOnly,bCoulOnly,FALSE,
					     bHaveLJ);
				nlr_one[jgid]=0;
			      }
			      nl_lr_one[jgid][nlr_one[jgid]++]=jjcg;
			    }
			  }
			}
			nns++;
		      }
		    }
		  }
		}
	    }
	  }
	  /* CHECK whether there is anything left in the buffers */
	  for(nn=0; (nn<ngid); nn++) {
	    if (nsr[nn] > 0)
	      put_in_list(bHaveLJ,ngid,md,icg,nn,nsr[nn],nl_sr[nn],
			  cgs->index, /* cgsatoms, */ bexcl,
			  shift,fr,FALSE,FALSE,FALSE);
	    
	    if (nlr_ljc[nn] > 0) 
	      do_longrange(log,cr,top,fr,ngid,md,icg,nn,nlr_ljc[nn],
			   nl_lr_ljc[nn],bexcl,shift,x,box_size,nrnb,
			   lambda,dvdlambda,grps,FALSE,FALSE,FALSE,bHaveLJ);
	    
	    if (nlr_one[nn] > 0) 
	      do_longrange(log,cr,top,fr,ngid,md,icg,nn,nlr_one[nn],
			   nl_lr_one[nn],bexcl,shift,x,box_size,nrnb,
			   lambda,dvdlambda,grps,
			   bVDWOnly,bCoulOnly,FALSE,bHaveLJ);
	  }
	}
      }
    }
    /* setexcl(nri,i_atoms,&top->atoms.excl,FALSE,bexcl); */
    setexcl(cgs->index[icg],cgs->index[icg+1],&top->atoms.excl,FALSE,bexcl);
  }
  /* Perform any left over force calculations */
  for (nn=0; (nn<ngid); nn++) {
    if (rm2 > rs2)
      do_longrange(log,cr,top,fr,0,md,icg,nn,nlr_ljc[nn],
		   nl_lr_ljc[nn],bexcl,shift,x,box_size,nrnb,
		   lambda,dvdlambda,grps,FALSE,FALSE,TRUE,bHaveLJ);
    if (rl2 > rm2)
      do_longrange(log,cr,top,fr,0,md,icg,nn,nlr_one[nn],
		   nl_lr_one[nn],bexcl,shift,x,box_size,nrnb,
		   lambda,dvdlambda,grps,bVDWOnly,bCoulOnly,TRUE,bHaveLJ);
  }
  debug_gmx();
  
  /* Close off short range neighbourlists */
  close_neighbor_list(fr,FALSE,-1);
  return nns;
}

static rvec *sptr;
static int  sdim;

static int  rv_comp(const void *a,const void *b)
{
  int  ia = *(int *)a;
  int  ib = *(int *)b;
  real diff;
  
  diff = sptr[ia][sdim] - sptr[ib][sdim];
  if (diff < 0)
    return -1;
  else if (fabs(diff) < GMX_REAL_MIN)
    return 0;
  else
    return 1;
}

static void sort_charge_groups(t_commrec *cr,int cg_index[],int slab_index[],
			       rvec cg_cm[],int Dimension)
{
  int i,nrcg,cgind;
  
  nrcg = slab_index[cr->nnodes];
  sptr = cg_cm;
  sdim = Dimension;
  qsort(cg_index,nrcg,sizeof(cg_index[0]),rv_comp);
  
  if (debug) {
    fprintf(debug,"Just sorted the cg_cm array on dimension %d\n",Dimension);
    fprintf(debug,"Index:  Coordinates of cg_cm\n");
    for(i=0; (i<nrcg); i++) {
      cgind = cg_index[i];
      fprintf(debug,"%8d%10.3f%10.3f%10.3f\n",cgind,
	      cg_cm[cgind][XX],cg_cm[cgind][YY],cg_cm[cgind][ZZ]);
    }
  }
  sptr = NULL;
  sdim = -1;
}

int search_neighbours(FILE *log,t_forcerec *fr,
		      rvec x[],matrix box,
		      t_topology *top,t_groups *grps,
		      t_commrec *cr,t_nsborder *nsb,
		      t_nrnb *nrnb,t_mdatoms *md,
		      real lambda,real *dvdlambda)
{
  static   bool        bFirst=TRUE;
  static   t_grid      *grid=NULL;
  static   t_excl      *bexcl;
  static   bool        *bHaveLJ;
  static   t_ns_buf    **ns_buf=NULL;
  static   int         *cg_index=NULL,*slab_index=NULL;
  static   bool        *bExcludeAlleg;
  
  t_block  *cgs=&(top->blocks[ebCGS]);
  rvec     box_size;
  int      i,j,m,ngid;
  real     min_size;
  bool     allexcl;
  int      nsearch;
  bool     bGrid;
  char     *ptr;
  bool     *i_eg_excl;
  
  /* Set some local variables */
  bGrid=fr->bGrid;
  ngid=top->atoms.grps[egcENER].nr;
  
  for(m=0; (m<DIM); m++)
    box_size[m]=box[m][m];
  
  if (fr->ePBC != epbcNONE) {
    if (bGrid) {
      min_size = min(norm2(box[XX]),min(norm2(box[YY]),norm2(box[ZZ])));
      if (sqr(2*fr->rlistlong) >= min_size)
	fatal_error(0,"One of the box vectors has become shorter than twice the cut-off length.");
    } else {
      min_size = min(box_size[XX],min(box_size[YY],box_size[ZZ]));
      if (2*fr->rlistlong >= min_size)
	fatal_error(0,"One of the box lengths has become smaller than twice the cut-off length.");
    }
  }

  /* First time initiation of arrays etc. */  
  if (bFirst) {
    int icg,nr_in_cg,maxcg;
    
    /* Compute largest charge groups size (# atoms) */
    nr_in_cg=1;
    for (icg=0; (icg < cgs->nr); icg++)
      nr_in_cg=max(nr_in_cg,(int)(cgs->index[icg+1]-cgs->index[icg]));

    /* Verify whether largest charge group is <= max cg.
     * This is determined by the type of the local exclusion type 
     * Exclusions are stored in bits. (If the type is not large
     * enough, enlarge it, unsigned char -> unsigned short -> unsigned long)
     */
    maxcg=sizeof(t_excl)*8;
    if (nr_in_cg > maxcg)
      fatal_error(0,"Max #atoms in a charge group: %d > %d\n",
		  nr_in_cg,maxcg);
      
    snew(bexcl,cgs->nra);

    /* Check for charge groups with all energy groups excluded */
    snew(bExcludeAlleg,cgs->nr);
    for(i=0;i<cgs->nr;i++) {
      allexcl=TRUE;
      /* Make ptr to the excl list for the 1st atoms energy group */
      /* i_eg_excl = fr->eg_excl + ngid*md->cENER[cgs->a[cgs->index[i]]]; */
      i_eg_excl = fr->eg_excl + ngid*md->cENER[cgs->index[i]];
      
      for(j=0; j<ngid && allexcl;j++) {
	if(!i_eg_excl[j]) {
	  /* Not excluded, i.e. we should search neighbors */ 
	  allexcl=FALSE;
	}
      }
      bExcludeAlleg[i]=allexcl;
    }
    
    debug_gmx();

#ifdef SPEC_CPU
    ptr = NULL;
#else
    ptr=getenv("NLIST");
#endif
    if (ptr != NULL) {
      sscanf(ptr,"%d",&NLJ_INC);
      
        if(log)
            fprintf(log,"%s: I will increment J-lists by %d\n",
                    __FILE__,NLJ_INC);
    }

    /* Check whether we have to do domain decomposition,
     * if so set local variables for the charge group index and the
     * slab index.
     */
    if (fr->bDomDecomp) {
      snew(slab_index,cr->nnodes+1);
      for(i=0; (i<=cr->nnodes); i++)
	slab_index[i] = i*((real) cgs->nr/((real) cr->nnodes));
      fr->cg0 = slab_index[cr->nodeid];
      fr->hcg = slab_index[cr->nodeid+1] - fr->cg0;
      if (debug)
          fprintf(debug,"Will use DOMAIN DECOMPOSITION, "
                  "from charge group index %d to %d on node %d\n",
                  fr->cg0,fr->cg0+fr->hcg,cr->nodeid);
    }
    snew(cg_index,cgs->nr+1);
    for(i=0; (i<=cgs->nr);  i++)
      cg_index[i] = i;
    
    if (bGrid) {
      snew(grid,1);
      init_grid(log,grid,fr->ndelta,box,fr->rlistlong,cgs->nr);
    }
    
    /* Create array that determines whether or not atoms have LJ */
    snew(bHaveLJ,fr->ntype);
    for(i=0; (i<fr->ntype); i++) 
    {
        for(j=0; (j<fr->ntype); j++) 
        {
	    if(fr->bBHAM)
	    {
	      bHaveLJ[i] = bHaveLJ[i] ||
		( fabs(BHAMA(fr->nbfp,fr->ntype,i,j)) > GMX_REAL_MIN ) ||
                ( fabs(BHAMB(fr->nbfp,fr->ntype,i,j)) > GMX_REAL_MIN ) ||
                ( fabs(BHAMC(fr->nbfp,fr->ntype,i,j)) > GMX_REAL_MIN );
	    }
	    else
	    {
              bHaveLJ[i] = bHaveLJ[i] ||
                ( fabs(C6(fr->nbfp,fr->ntype,i,j)) > GMX_REAL_MIN ) ||
                ( fabs(C12(fr->nbfp,fr->ntype,i,j)) > GMX_REAL_MIN );
	    }
	}
    }
    if (debug) 
      pr_ivec(debug,0,"bHaveLJ",bHaveLJ,fr->ntype);
    
    bFirst=FALSE;
  }
  debug_gmx();
  
  /* Reset the neighbourlists */
  reset_neighbor_list(fr,FALSE,-1);
  
  if (bGrid)
    grid_first(log,grid,box,fr->rlistlong);
  debug_gmx();
  
  if (bGrid) {
    /* Don't know why this all is... (DvdS 3/99) */
#ifndef SEGV
    int start = 0;
    int end   = cgs->nr;
#else
    int start = fr->cg0;
    int end   = (cgs->nr+1)/2;
#endif

    if (fr->bDomDecomp)
      sort_charge_groups(cr,cg_index,slab_index,fr->cg_cm,fr->Dimension);
    debug_gmx();
    
    fill_grid(log,fr->bDomDecomp,cg_index,
	      grid,box,cgs->nr,fr->cg0,fr->hcg,fr->cg_cm);
    debug_gmx();

    if (PAR(cr))
      mv_grid(cr,fr->bDomDecomp,cg_index,grid,nsb->workload);
    debug_gmx();
      
    calc_elemnr(log,fr->bDomDecomp,cg_index,grid,start,end,cgs->nr);
    calc_ptrs(grid);
    grid_last(log,fr->bDomDecomp,cg_index,grid,start,end,cgs->nr);

    if (debug) {
      check_grid(debug,grid);
      print_grid(debug,grid,fr->bDomDecomp,cg_index);
    }
  }
  debug_gmx();
  
  /* Do the core! */
  if (bGrid)
    nsearch = ns5_core(log,cr,fr,cg_index,box,box_size,ngid,top,grps,
		       grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ);
  else {
    /* Only allocate this when necessary, saves 100 kb */
    if (ns_buf == NULL) {
      snew(ns_buf,ngid);
      for(i=0; (i<ngid); i++)
	snew(ns_buf[i],SHIFTS);
    }
    nsearch = ns_simple_core(fr,top,md,box,box_size,
			     bexcl,ngid,ns_buf,bHaveLJ);
  }
  debug_gmx();
  
#ifdef DEBUG
  pr_nsblock(log);
#endif

  inc_nrnb(nrnb,eNR_NS,nsearch);
  /* inc_nrnb(nrnb,eNR_LR,fr->nlr); */

  return nsearch;
}

invivons_ns5_core_1403

Real time: 3.573727e+11 -- Predicted time: 3.640046e+11

Callcount: 701

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
258	### 1	595.496130213074	5.260701e+08	5.172697e+08	1.6
562	### 2	95.3645752280751	5.264724e+08	5.117401e+08	2.7
658	### 3	0.993900554672225	5.283144e+08	5.420416e+08	2.5

                CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl0100
C    Forces:      Calculated
C    Coulomb:     Not calculated
C    Nonbonded:   Lennard-Jones
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl0100(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     rinvsix
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     six
      real*4     twelve
      real*4     ix1
      real*4     iy1
      real*4     iz1
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinvsq11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (six  =  6.0000000000000000)
      parameter (twelve  =  12.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ntiA             = 2*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinvsq11         = 1.0/(rsq11)
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          tjA              = ntiA+2*type(jnr)+1
          vnb6             = rinvsix*nbfp(tjA)
          vnb12            = rinvsix*rinvsix*nbfp(tjA+1)
          vnbtot           = vnbtot + vnb12-vnb6
          fs11             = (twelve*vnb12-six*vnb6)*rinvsq11
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl0110
C    Forces:      Calculated
C    Coulomb:     Not calculated
C    Nonbonded:   Lennard-Jones
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl0110(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      real*4     rinvsix
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     six
      real*4     twelve
      real*4     ix1
      real*4     iy1
      real*4     iz1
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinvsq11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (six  =  6.0000000000000000)
      parameter (twelve  =  12.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinvsq11         = 1.0/(rsq11)
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+2*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            vnb12            = rinvsix*rinvsix*nbfp(tjA+1)
            vnbtot           = vnbtot + vnb12-vnb6
            fs11             = (twelve*vnb12-six*vnb6)*rinvsq11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ii               = ii + nscoul-nsvdwc
        ii3              = 3*ii-2
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinvsq11         = 1.0/(rsq11)
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+2*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            vnb12            = rinvsix*rinvsix*nbfp(tjA+1)
            vnbtot           = vnbtot + vnb12-vnb6
            fs11             = (twelve*vnb12-six*vnb6)*rinvsq11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl0200
C    Forces:      Calculated
C    Coulomb:     Not calculated
C    Nonbonded:   Buckingham
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl0200(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     rinvsix
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      real*4     br
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     six
      real*4     ix1
      real*4     iy1
      real*4     iz1
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (six  =  6.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ntiA             = 3*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          tjA              = ntiA+3*type(jnr)+1
          vnb6             = rinvsix*nbfp(tjA)
          br               = r11*nbfp(tjA+2)
          vnbexp           = exp(-br)*nbfp(tjA+1)
          vnbtot           = vnbtot + vnbexp-vnb6
          fs11             = (br*vnbexp-six*vnb6)*rinvsq11
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl0210
C    Forces:      Calculated
C    Coulomb:     Not calculated
C    Nonbonded:   Buckingham
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl0210(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      real*4     rinvsix
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      real*4     br
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     six
      real*4     ix1
      real*4     iy1
      real*4     iz1
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (six  =  6.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+3*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            br               = r11*nbfp(tjA+2)
            vnbexp           = exp(-br)*nbfp(tjA+1)
            vnbtot           = vnbtot + vnbexp-vnb6
            fs11             = (br*vnbexp-six*vnb6)*rinvsq11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ii               = ii + nscoul-nsvdwc
        ii3              = 3*ii-2
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+3*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            br               = r11*nbfp(tjA+2)
            vnbexp           = exp(-br)*nbfp(tjA+1)
            vnbtot           = vnbtot + vnbexp-vnb6
            fs11             = (br*vnbexp-six*vnb6)*rinvsq11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl0300
C    Forces:      Calculated
C    Coulomb:     Not calculated
C    Nonbonded:   Tabulated
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl0300(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     c6
      real*4     c12
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ntiA             = 2*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          tjA              = ntiA+2*type(jnr)+1
          c6               = nbfp(tjA)
          c12              = nbfp(tjA+1)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb12            = c12*VV
          fijR             = c12*FF
          vnbtot           = vnbtot + vnb6 + vnb12
          fs11             = -((fijD+fijR)*tabscale)*rinv11
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl0301
C    Forces:      Calculated
C    Coulomb:     Not calculated
C    Nonbonded:   Tabulated
C    Solvent opt: No
C    Free energy: Lambda (alpha=0)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl0301(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  lambda,
     &  dvdlambda,
     &  typeB)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     lambda
      real*4     dvdlambda
      integer*4  typeB(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     c6
      real*4     c12
      real*4     c6a
      real*4     c12a
      real*4     c6b
      real*4     c12b
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     dvdl
      real*4     L1
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     one
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      integer*4  ntiA
      integer*4  ntiB
      integer*4  tjA
      integer*4  tjB
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (one  =  1.0000000000000000)
      parameter (two  =  2.0000000000000000)

      dvdl             = nul
      L1               = one - lambda

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ntiA             = 2*ntype*type(ii)
        ntiB             = 2*ntype*typeB(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          tjA              = ntiA+2*type(jnr)+1
          tjB              = ntiB+2*typeB(jnr)+1
          c6a              = nbfp(tjA)
          c6b              = nbfp(tjB)
          c6               = L1*c6a + lambda*c6b
          c12a             = nbfp(tjA+1)
          c12b             = nbfp(tjB+1)
          c12              = L1*c12a + lambda*c12b
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          dvdl             = dvdl + (c6b - c6a)*VV
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb12            = c12*VV
          fijR             = c12*FF
          vnbtot           = vnbtot + vnb6 + vnb12
          dvdl             = dvdl + (c12b - c12a)*VV
          fs11             = -((fijD+fijR)*tabscale)*rinv11
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      dvdlambda        = dvdlambda + dvdl
      return
      end








CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl0310
C    Forces:      Calculated
C    Coulomb:     Not calculated
C    Nonbonded:   Tabulated
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl0310(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     c6
      real*4     c12
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            tjA              = ntiA+2*type(jnr)+1
            c6               = nbfp(tjA)
            c12              = nbfp(tjA+1)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb12            = c12*VV
            fijR             = c12*FF
            vnbtot           = vnbtot + vnb6 + vnb12
            fs11             = -((fijD+fijR)*tabscale)*rinv11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ii               = ii + nscoul-nsvdwc
        ii3              = 3*ii-2
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            tjA              = ntiA+2*type(jnr)+1
            c6               = nbfp(tjA)
            c12              = nbfp(tjA+1)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb12            = c12*VV
            fijR             = c12*FF
            vnbtot           = vnbtot + vnb6 + vnb12
            fs11             = -((fijD+fijR)*tabscale)*rinv11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl0400
C    Forces:      Calculated
C    Coulomb:     Not calculated
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl0400(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ntiA             = 3*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          tjA              = ntiA+3*type(jnr)+1
          c6               = nbfp(tjA)
          cexp1            = nbfp(tjA+1)
          cexp2            = nbfp(tjA+2)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          rt               = cexp2*r11*exptabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnbexp           = cexp1*VV
          fijR             = cexp1*cexp2*FF
          vnbtot           = vnbtot + vnb6 + vnbexp
          fs11             = 
     &       -((fijD)*tabscale+(fijR)*exptabscale)*rinv11
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl0401
C    Forces:      Calculated
C    Coulomb:     Not calculated
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: No
C    Free energy: Lambda (alpha=0)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl0401(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale,
     &  lambda,
     &  dvdlambda,
     &  typeB)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      real*4     lambda
      real*4     dvdlambda
      integer*4  typeB(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     cexp1a
      real*4     cexp2a
      real*4     cexp1b
      real*4     cexp2b
      real*4     c6
      real*4     c6a
      real*4     c6b
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     dvdl
      real*4     L1
      real*4     vnbexpa
      real*4     vnbexpb
      real*4     fijRa
      real*4     fijRb
      real*4     vnb6
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     one
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      integer*4  ntiA
      integer*4  ntiB
      integer*4  tjA
      integer*4  tjB
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (one  =  1.0000000000000000)
      parameter (two  =  2.0000000000000000)

      dvdl             = nul
      L1               = one - lambda

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ntiA             = 3*ntype*type(ii)
        ntiB             = 3*ntype*typeB(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          tjA              = ntiA+3*type(jnr)+1
          tjB              = ntiB+3*typeB(jnr)+1
          c6a              = nbfp(tjA)
          c6b              = nbfp(tjB)
          c6               = L1*c6a + lambda*c6b
          cexp1a           = nbfp(tjA+1)
          cexp1b           = nbfp(tjB+1)
          cexp2a           = nbfp(tjA+2)
          cexp2b           = nbfp(tjB+2)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          dvdl             = dvdl + (c6b - c6a)*VV
          rt               = cexp2a*r11*exptabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnbexpa          = cexp1a*VV
          fijRa            = cexp1a*cexp2a*FF
          rt               = cexp2b*r11*exptabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnbexpb          = cexp1b*VV
          fijRb            = cexp1b*cexp2b*FF
          fijR             = L1*fijRa + lambda*fijRb
          vnbtot           = vnbtot + vnb6 + L1*vnbexpa + lambda*vnbexpb
          dvdl             = dvdl + vnbexpb - vnbexpa
          fs11             = 
     &       -((fijD)*tabscale+(fijR)*exptabscale)*rinv11
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      dvdlambda        = dvdlambda + dvdl
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl0410
C    Forces:      Calculated
C    Coulomb:     Not calculated
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl0410(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            tjA              = ntiA+3*type(jnr)+1
            c6               = nbfp(tjA)
            cexp1            = nbfp(tjA+1)
            cexp2            = nbfp(tjA+2)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            rt               = cexp2*r11*exptabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnbexp           = cexp1*VV
            fijR             = cexp1*cexp2*FF
            vnbtot           = vnbtot + vnb6 + vnbexp
            fs11             = 
     &         -((fijD)*tabscale+(fijR)*exptabscale)*rinv11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ii               = ii + nscoul-nsvdwc
        ii3              = 3*ii-2
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            tjA              = ntiA+3*type(jnr)+1
            c6               = nbfp(tjA)
            cexp1            = nbfp(tjA+1)
            cexp2            = nbfp(tjA+2)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            rt               = cexp2*r11*exptabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnbexp           = cexp1*VV
            fijR             = cexp1*cexp2*FF
            vnbtot           = vnbtot + vnb6 + vnbexp
            fs11             = 
     &         -((fijD)*tabscale+(fijR)*exptabscale)*rinv11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1000
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Not calculated
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1000(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     qq
      real*4     vctot
      real*4     vcoul
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          rinvsq11         = rinv11*rinv11
          qq               = iqA*charge(jnr)
          vcoul            = qq*rinv11
          fs11             = (vcoul)*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1010
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Not calculated
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1010(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      real*4     qq
      real*4     vctot
      real*4     vcoul
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nscoul
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            rinvsq11         = rinv11*rinv11
            qq               = iqA*charge(jnr)
            vcoul            = qq*rinv11
            fs11             = (vcoul)*rinvsq11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1020
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Not calculated
C    Solvent opt: Water (3 atoms) - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1020(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     qO
      real*4     qH
      real*4     qq
      real*4     vctot
      real*4     vcoul
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     rsq11
      real*4     rsq21
      real*4     rsq31
      real*4     rinv11
      real*4     rinv21
      real*4     rinv31
      real*4     rinvsq11
      real*4     rinvsq21
      real*4     rinvsq31
      real*4     fs11
      real*4     fs21
      real*4     fs31
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      parameter (nul  =  0.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qO               = qO*facel
      qH               = qH*facel

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinvsq11         = rinv11*rinv11
          qq               = qO*charge(jnr)
          vcoul            = qq*rinv11
          fs11             = (vcoul)*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq21         = rinv21*rinv21
          qq               = qH*charge(jnr)
          vcoul            = qq*rinv21
          fs21             = (vcoul)*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq31         = rinv31*rinv31
          qq               = qH*charge(jnr)
          vcoul            = qq*rinv31
          fs31             = (vcoul)*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1030
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Not calculated
C    Solvent opt: Water (3 atoms) - water (3 atoms)
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1030(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     qO
      real*4     qH
      real*4     qqOO
      real*4     qqOH
      real*4     qqHH
      real*4     vctot
      real*4     vcoul
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     jx2
      real*4     jy2
      real*4     jz2
      real*4     jx3
      real*4     jy3
      real*4     jz3
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx12
      real*4     dy12
      real*4     dz12
      real*4     dx13
      real*4     dy13
      real*4     dz13
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx22
      real*4     dy22
      real*4     dz22
      real*4     dx23
      real*4     dy23
      real*4     dz23
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     dx32
      real*4     dy32
      real*4     dz32
      real*4     dx33
      real*4     dy33
      real*4     dz33
      real*4     rsq11
      real*4     rsq12
      real*4     rsq13
      real*4     rsq21
      real*4     rsq22
      real*4     rsq23
      real*4     rsq31
      real*4     rsq32
      real*4     rsq33
      real*4     rinv11
      real*4     rinv12
      real*4     rinv13
      real*4     rinv21
      real*4     rinv22
      real*4     rinv23
      real*4     rinv31
      real*4     rinv32
      real*4     rinv33
      real*4     rinvsq11
      real*4     rinvsq12
      real*4     rinvsq13
      real*4     rinvsq21
      real*4     rinvsq22
      real*4     rinvsq23
      real*4     rinvsq31
      real*4     rinvsq32
      real*4     rinvsq33
      real*4     fs11
      real*4     fs12
      real*4     fs13
      real*4     fs21
      real*4     fs22
      real*4     fs23
      real*4     fs31
      real*4     fs32
      real*4     fs33
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx12
      real*4     ty12
      real*4     tz12
      real*4     tx13
      real*4     ty13
      real*4     tz13
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx22
      real*4     ty22
      real*4     tz22
      real*4     tx23
      real*4     ty23
      real*4     tz23
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     tx32
      real*4     ty32
      real*4     tz32
      real*4     tx33
      real*4     ty33
      real*4     tz33
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      real*4     fjx2
      real*4     fjy2
      real*4     fjz2
      real*4     fjx3
      real*4     fjy3
      real*4     fjz3
      parameter (nul  =  0.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qqOO             = facel*qO*qO
      qqOH             = facel*qO*qH
      qqHH             = facel*qH*qH

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          jx2              = pos(j3+3)
          jy2              = pos(j3+4)
          jz2              = pos(j3+5)
          jx3              = pos(j3+6)
          jy3              = pos(j3+7)
          jz3              = pos(j3+8)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx12             = ix1 - jx2
          dy12             = iy1 - jy2
          dz12             = iz1 - jz2
          rsq12            = dx12*dx12+dy12*dy12+dz12*dz12
          dx13             = ix1 - jx3
          dy13             = iy1 - jy3
          dz13             = iz1 - jz3
          rsq13            = dx13*dx13+dy13*dy13+dz13*dz13
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx22             = ix2 - jx2
          dy22             = iy2 - jy2
          dz22             = iz2 - jz2
          rsq22            = dx22*dx22+dy22*dy22+dz22*dz22
          dx23             = ix2 - jx3
          dy23             = iy2 - jy3
          dz23             = iz2 - jz3
          rsq23            = dx23*dx23+dy23*dy23+dz23*dz23
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          dx32             = ix3 - jx2
          dy32             = iy3 - jy2
          dz32             = iz3 - jz2
          rsq32            = dx32*dx32+dy32*dy32+dz32*dz32
          dx33             = ix3 - jx3
          dy33             = iy3 - jy3
          dz33             = iz3 - jz3
          rsq33            = dx33*dx33+dy33*dy33+dz33*dz33
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinv12           = 1.0/sqrt(rsq12)
          rinv22           = 1.0/sqrt(rsq22)
          rinv32           = 1.0/sqrt(rsq32)
          rinv13           = 1.0/sqrt(rsq13)
          rinv23           = 1.0/sqrt(rsq23)
          rinv33           = 1.0/sqrt(rsq33)
          rinvsq11         = rinv11*rinv11
          vcoul            = qqOO*rinv11
          fs11             = (vcoul)*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq12         = rinv12*rinv12
          vcoul            = qqOH*rinv12
          fs12             = (vcoul)*rinvsq12
          vctot            = vctot + vcoul
          tx12             = dx12*fs12
          ty12             = dy12*fs12
          tz12             = dz12*fs12
          fix1             = fix1 + tx12
          fiy1             = fiy1 + ty12
          fiz1             = fiz1 + tz12
          fjx2             = faction(j3+3)-tx12
          fjy2             = faction(j3+4)-ty12
          fjz2             = faction(j3+5)-tz12
          rinvsq13         = rinv13*rinv13
          vcoul            = qqOH*rinv13
          fs13             = (vcoul)*rinvsq13
          vctot            = vctot + vcoul
          tx13             = dx13*fs13
          ty13             = dy13*fs13
          tz13             = dz13*fs13
          fix1             = fix1 + tx13
          fiy1             = fiy1 + ty13
          fiz1             = fiz1 + tz13
          fjx3             = faction(j3+6)-tx13
          fjy3             = faction(j3+7)-ty13
          fjz3             = faction(j3+8)-tz13
          rinvsq21         = rinv21*rinv21
          vcoul            = qqOH*rinv21
          fs21             = (vcoul)*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq22         = rinv22*rinv22
          vcoul            = qqHH*rinv22
          fs22             = (vcoul)*rinvsq22
          vctot            = vctot + vcoul
          tx22             = dx22*fs22
          ty22             = dy22*fs22
          tz22             = dz22*fs22
          fix2             = fix2 + tx22
          fiy2             = fiy2 + ty22
          fiz2             = fiz2 + tz22
          fjx2             = fjx2-tx22
          fjy2             = fjy2-ty22
          fjz2             = fjz2-tz22
          rinvsq23         = rinv23*rinv23
          vcoul            = qqHH*rinv23
          fs23             = (vcoul)*rinvsq23
          vctot            = vctot + vcoul
          tx23             = dx23*fs23
          ty23             = dy23*fs23
          tz23             = dz23*fs23
          fix2             = fix2 + tx23
          fiy2             = fiy2 + ty23
          fiz2             = fiz2 + tz23
          fjx3             = fjx3-tx23
          fjy3             = fjy3-ty23
          fjz3             = fjz3-tz23
          rinvsq31         = rinv31*rinv31
          vcoul            = qqOH*rinv31
          fs31             = (vcoul)*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
          rinvsq32         = rinv32*rinv32
          vcoul            = qqHH*rinv32
          fs32             = (vcoul)*rinvsq32
          vctot            = vctot + vcoul
          tx32             = dx32*fs32
          ty32             = dy32*fs32
          tz32             = dz32*fs32
          fix3             = fix3 + tx32
          fiy3             = fiy3 + ty32
          fiz3             = fiz3 + tz32
          faction(j3+3)    = fjx2-tx32
          faction(j3+4)    = fjy2-ty32
          faction(j3+5)    = fjz2-tz32
          rinvsq33         = rinv33*rinv33
          vcoul            = qqHH*rinv33
          fs33             = (vcoul)*rinvsq33
          vctot            = vctot + vcoul
          tx33             = dx33*fs33
          ty33             = dy33*fs33
          tz33             = dz33*fs33
          fix3             = fix3 + tx33
          fiy3             = fiy3 + ty33
          fiz3             = fiz3 + tz33
          faction(j3+6)    = fjx3-tx33
          faction(j3+7)    = fjy3-ty33
          faction(j3+8)    = fjz3-tz33
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1100
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Lennard-Jones
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1100(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     six
      real*4     twelve
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (six  =  6.0000000000000000)
      parameter (twelve  =  12.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        ntiA             = 2*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          tjA              = ntiA+2*type(jnr)+1
          vnb6             = rinvsix*nbfp(tjA)
          vnb12            = rinvsix*rinvsix*nbfp(tjA+1)
          vnbtot           = vnbtot + vnb12-vnb6
          qq               = iqA*charge(jnr)
          vcoul            = qq*rinv11
          fs11             = (twelve*vnb12-six*vnb6+vcoul)*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1110
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Lennard-Jones
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1110(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     six
      real*4     twelve
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (six  =  6.0000000000000000)
      parameter (twelve  =  12.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            rinvsq11         = rinv11*rinv11
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+2*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            vnb12            = rinvsix*rinvsix*nbfp(tjA+1)
            vnbtot           = vnbtot + vnb12-vnb6
            qq               = iqA*charge(jnr)
            vcoul            = qq*rinv11
            fs11             = (twelve*vnb12-six*vnb6+vcoul)*rinvsq11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nsvdwc+1,nscoul
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            rinvsq11         = rinv11*rinv11
            qq               = iqA*charge(jnr)
            vcoul            = qq*rinv11
            fs11             = (vcoul)*rinvsq11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinvsq11         = 1.0/(rsq11)
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+2*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            vnb12            = rinvsix*rinvsix*nbfp(tjA+1)
            vnbtot           = vnbtot + vnb12-vnb6
            fs11             = (twelve*vnb12-six*vnb6)*rinvsq11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1120
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Lennard-Jones
C    Solvent opt: Water (3 atoms) - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1120(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     qO
      real*4     qH
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     six
      real*4     twelve
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     rsq11
      real*4     rsq21
      real*4     rsq31
      real*4     rinv11
      real*4     rinv21
      real*4     rinv31
      real*4     rinvsq11
      real*4     rinvsq21
      real*4     rinvsq31
      real*4     fs11
      real*4     fs21
      real*4     fs31
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      parameter (nul  =  0.0000000000000000)
      parameter (six  =  6.0000000000000000)
      parameter (twelve  =  12.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qO               = qO*facel
      qH               = qH*facel
      ntiA             = 2*ntype*type(ii)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          tjA              = ntiA+2*type(jnr)+1
          vnb6             = rinvsix*nbfp(tjA)
          vnb12            = rinvsix*rinvsix*nbfp(tjA+1)
          vnbtot           = vnbtot + vnb12-vnb6
          qq               = qO*charge(jnr)
          vcoul            = qq*rinv11
          fs11             = (twelve*vnb12-six*vnb6+vcoul)*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq21         = rinv21*rinv21
          qq               = qH*charge(jnr)
          vcoul            = qq*rinv21
          fs21             = (vcoul)*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq31         = rinv31*rinv31
          qq               = qH*charge(jnr)
          vcoul            = qq*rinv31
          fs31             = (vcoul)*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1130
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Lennard-Jones
C    Solvent opt: Water (3 atoms) - water (3 atoms)
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1130(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     qO
      real*4     qH
      real*4     qqOO
      real*4     qqOH
      real*4     qqHH
      real*4     rinvsix
      real*4     c6
      real*4     c12
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     six
      real*4     twelve
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     jx2
      real*4     jy2
      real*4     jz2
      real*4     jx3
      real*4     jy3
      real*4     jz3
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx12
      real*4     dy12
      real*4     dz12
      real*4     dx13
      real*4     dy13
      real*4     dz13
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx22
      real*4     dy22
      real*4     dz22
      real*4     dx23
      real*4     dy23
      real*4     dz23
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     dx32
      real*4     dy32
      real*4     dz32
      real*4     dx33
      real*4     dy33
      real*4     dz33
      real*4     rsq11
      real*4     rsq12
      real*4     rsq13
      real*4     rsq21
      real*4     rsq22
      real*4     rsq23
      real*4     rsq31
      real*4     rsq32
      real*4     rsq33
      real*4     rinv11
      real*4     rinv12
      real*4     rinv13
      real*4     rinv21
      real*4     rinv22
      real*4     rinv23
      real*4     rinv31
      real*4     rinv32
      real*4     rinv33
      real*4     rinvsq11
      real*4     rinvsq12
      real*4     rinvsq13
      real*4     rinvsq21
      real*4     rinvsq22
      real*4     rinvsq23
      real*4     rinvsq31
      real*4     rinvsq32
      real*4     rinvsq33
      real*4     fs11
      real*4     fs12
      real*4     fs13
      real*4     fs21
      real*4     fs22
      real*4     fs23
      real*4     fs31
      real*4     fs32
      real*4     fs33
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx12
      real*4     ty12
      real*4     tz12
      real*4     tx13
      real*4     ty13
      real*4     tz13
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx22
      real*4     ty22
      real*4     tz22
      real*4     tx23
      real*4     ty23
      real*4     tz23
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     tx32
      real*4     ty32
      real*4     tz32
      real*4     tx33
      real*4     ty33
      real*4     tz33
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      real*4     fjx2
      real*4     fjy2
      real*4     fjz2
      real*4     fjx3
      real*4     fjy3
      real*4     fjz3
      parameter (nul  =  0.0000000000000000)
      parameter (six  =  6.0000000000000000)
      parameter (twelve  =  12.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qqOO             = facel*qO*qO
      qqOH             = facel*qO*qH
      qqHH             = facel*qH*qH
      ntiA             = 2*ntype*type(ii)
      tjA              = ntiA+2*type(ii)+1
      c6               = nbfp(tjA)
      c12              = nbfp(tjA+1)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          jx2              = pos(j3+3)
          jy2              = pos(j3+4)
          jz2              = pos(j3+5)
          jx3              = pos(j3+6)
          jy3              = pos(j3+7)
          jz3              = pos(j3+8)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx12             = ix1 - jx2
          dy12             = iy1 - jy2
          dz12             = iz1 - jz2
          rsq12            = dx12*dx12+dy12*dy12+dz12*dz12
          dx13             = ix1 - jx3
          dy13             = iy1 - jy3
          dz13             = iz1 - jz3
          rsq13            = dx13*dx13+dy13*dy13+dz13*dz13
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx22             = ix2 - jx2
          dy22             = iy2 - jy2
          dz22             = iz2 - jz2
          rsq22            = dx22*dx22+dy22*dy22+dz22*dz22
          dx23             = ix2 - jx3
          dy23             = iy2 - jy3
          dz23             = iz2 - jz3
          rsq23            = dx23*dx23+dy23*dy23+dz23*dz23
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          dx32             = ix3 - jx2
          dy32             = iy3 - jy2
          dz32             = iz3 - jz2
          rsq32            = dx32*dx32+dy32*dy32+dz32*dz32
          dx33             = ix3 - jx3
          dy33             = iy3 - jy3
          dz33             = iz3 - jz3
          rsq33            = dx33*dx33+dy33*dy33+dz33*dz33
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinv12           = 1.0/sqrt(rsq12)
          rinv22           = 1.0/sqrt(rsq22)
          rinv32           = 1.0/sqrt(rsq32)
          rinv13           = 1.0/sqrt(rsq13)
          rinv23           = 1.0/sqrt(rsq23)
          rinv33           = 1.0/sqrt(rsq33)
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          vnb6             = c6*rinvsix
          vnb12            = c12*rinvsix*rinvsix
          vnbtot           = vnbtot + vnb12-vnb6
          vcoul            = qqOO*rinv11
          fs11             = (twelve*vnb12-six*vnb6+vcoul)*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq12         = rinv12*rinv12
          vcoul            = qqOH*rinv12
          fs12             = (vcoul)*rinvsq12
          vctot            = vctot + vcoul
          tx12             = dx12*fs12
          ty12             = dy12*fs12
          tz12             = dz12*fs12
          fix1             = fix1 + tx12
          fiy1             = fiy1 + ty12
          fiz1             = fiz1 + tz12
          fjx2             = faction(j3+3)-tx12
          fjy2             = faction(j3+4)-ty12
          fjz2             = faction(j3+5)-tz12
          rinvsq13         = rinv13*rinv13
          vcoul            = qqOH*rinv13
          fs13             = (vcoul)*rinvsq13
          vctot            = vctot + vcoul
          tx13             = dx13*fs13
          ty13             = dy13*fs13
          tz13             = dz13*fs13
          fix1             = fix1 + tx13
          fiy1             = fiy1 + ty13
          fiz1             = fiz1 + tz13
          fjx3             = faction(j3+6)-tx13
          fjy3             = faction(j3+7)-ty13
          fjz3             = faction(j3+8)-tz13
          rinvsq21         = rinv21*rinv21
          vcoul            = qqOH*rinv21
          fs21             = (vcoul)*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq22         = rinv22*rinv22
          vcoul            = qqHH*rinv22
          fs22             = (vcoul)*rinvsq22
          vctot            = vctot + vcoul
          tx22             = dx22*fs22
          ty22             = dy22*fs22
          tz22             = dz22*fs22
          fix2             = fix2 + tx22
          fiy2             = fiy2 + ty22
          fiz2             = fiz2 + tz22
          fjx2             = fjx2-tx22
          fjy2             = fjy2-ty22
          fjz2             = fjz2-tz22
          rinvsq23         = rinv23*rinv23
          vcoul            = qqHH*rinv23
          fs23             = (vcoul)*rinvsq23
          vctot            = vctot + vcoul
          tx23             = dx23*fs23
          ty23             = dy23*fs23
          tz23             = dz23*fs23
          fix2             = fix2 + tx23
          fiy2             = fiy2 + ty23
          fiz2             = fiz2 + tz23
          fjx3             = fjx3-tx23
          fjy3             = fjy3-ty23
          fjz3             = fjz3-tz23
          rinvsq31         = rinv31*rinv31
          vcoul            = qqOH*rinv31
          fs31             = (vcoul)*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
          rinvsq32         = rinv32*rinv32
          vcoul            = qqHH*rinv32
          fs32             = (vcoul)*rinvsq32
          vctot            = vctot + vcoul
          tx32             = dx32*fs32
          ty32             = dy32*fs32
          tz32             = dz32*fs32
          fix3             = fix3 + tx32
          fiy3             = fiy3 + ty32
          fiz3             = fiz3 + tz32
          faction(j3+3)    = fjx2-tx32
          faction(j3+4)    = fjy2-ty32
          faction(j3+5)    = fjz2-tz32
          rinvsq33         = rinv33*rinv33
          vcoul            = qqHH*rinv33
          fs33             = (vcoul)*rinvsq33
          vctot            = vctot + vcoul
          tx33             = dx33*fs33
          ty33             = dy33*fs33
          tz33             = dz33*fs33
          fix3             = fix3 + tx33
          fiy3             = fiy3 + ty33
          fiz3             = fiz3 + tz33
          faction(j3+6)    = fjx3-tx33
          faction(j3+7)    = fjy3-ty33
          faction(j3+8)    = fjz3-tz33
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1200
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Buckingham
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1200(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      real*4     br
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     six
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (six  =  6.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        ntiA             = 3*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          tjA              = ntiA+3*type(jnr)+1
          vnb6             = rinvsix*nbfp(tjA)
          br               = r11*nbfp(tjA+2)
          vnbexp           = exp(-br)*nbfp(tjA+1)
          vnbtot           = vnbtot + vnbexp-vnb6
          qq               = iqA*charge(jnr)
          vcoul            = qq*rinv11
          fs11             = (br*vnbexp-six*vnb6+vcoul)*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1210
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Buckingham
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1210(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      real*4     br
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     six
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (six  =  6.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+3*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            br               = r11*nbfp(tjA+2)
            vnbexp           = exp(-br)*nbfp(tjA+1)
            vnbtot           = vnbtot + vnbexp-vnb6
            qq               = iqA*charge(jnr)
            vcoul            = qq*rinv11
            fs11             = (br*vnbexp-six*vnb6+vcoul)*rinvsq11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nsvdwc+1,nscoul
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            rinvsq11         = rinv11*rinv11
            qq               = iqA*charge(jnr)
            vcoul            = qq*rinv11
            fs11             = (vcoul)*rinvsq11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+3*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            br               = r11*nbfp(tjA+2)
            vnbexp           = exp(-br)*nbfp(tjA+1)
            vnbtot           = vnbtot + vnbexp-vnb6
            fs11             = (br*vnbexp-six*vnb6)*rinvsq11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1220
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Buckingham
C    Solvent opt: Water (3 atoms) - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1220(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     qO
      real*4     qH
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      real*4     br
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     six
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     rsq11
      real*4     rsq21
      real*4     rsq31
      real*4     rinv11
      real*4     rinv21
      real*4     rinv31
      real*4     rinvsq11
      real*4     rinvsq21
      real*4     rinvsq31
      real*4     r11
      real*4     fs11
      real*4     fs21
      real*4     fs31
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      parameter (nul  =  0.0000000000000000)
      parameter (six  =  6.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qO               = qO*facel
      qH               = qH*facel
      ntiA             = 3*ntype*type(ii)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          tjA              = ntiA+3*type(jnr)+1
          vnb6             = rinvsix*nbfp(tjA)
          br               = r11*nbfp(tjA+2)
          vnbexp           = exp(-br)*nbfp(tjA+1)
          vnbtot           = vnbtot + vnbexp-vnb6
          qq               = qO*charge(jnr)
          vcoul            = qq*rinv11
          fs11             = (br*vnbexp-six*vnb6+vcoul)*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq21         = rinv21*rinv21
          qq               = qH*charge(jnr)
          vcoul            = qq*rinv21
          fs21             = (vcoul)*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq31         = rinv31*rinv31
          qq               = qH*charge(jnr)
          vcoul            = qq*rinv31
          fs31             = (vcoul)*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1230
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Buckingham
C    Solvent opt: Water (3 atoms) - water (3 atoms)
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1230(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     qO
      real*4     qH
      real*4     qqOO
      real*4     qqOH
      real*4     qqHH
      real*4     rinvsix
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      real*4     br
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     six
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     jx2
      real*4     jy2
      real*4     jz2
      real*4     jx3
      real*4     jy3
      real*4     jz3
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx12
      real*4     dy12
      real*4     dz12
      real*4     dx13
      real*4     dy13
      real*4     dz13
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx22
      real*4     dy22
      real*4     dz22
      real*4     dx23
      real*4     dy23
      real*4     dz23
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     dx32
      real*4     dy32
      real*4     dz32
      real*4     dx33
      real*4     dy33
      real*4     dz33
      real*4     rsq11
      real*4     rsq12
      real*4     rsq13
      real*4     rsq21
      real*4     rsq22
      real*4     rsq23
      real*4     rsq31
      real*4     rsq32
      real*4     rsq33
      real*4     rinv11
      real*4     rinv12
      real*4     rinv13
      real*4     rinv21
      real*4     rinv22
      real*4     rinv23
      real*4     rinv31
      real*4     rinv32
      real*4     rinv33
      real*4     rinvsq11
      real*4     rinvsq12
      real*4     rinvsq13
      real*4     rinvsq21
      real*4     rinvsq22
      real*4     rinvsq23
      real*4     rinvsq31
      real*4     rinvsq32
      real*4     rinvsq33
      real*4     r11
      real*4     fs11
      real*4     fs12
      real*4     fs13
      real*4     fs21
      real*4     fs22
      real*4     fs23
      real*4     fs31
      real*4     fs32
      real*4     fs33
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx12
      real*4     ty12
      real*4     tz12
      real*4     tx13
      real*4     ty13
      real*4     tz13
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx22
      real*4     ty22
      real*4     tz22
      real*4     tx23
      real*4     ty23
      real*4     tz23
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     tx32
      real*4     ty32
      real*4     tz32
      real*4     tx33
      real*4     ty33
      real*4     tz33
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      real*4     fjx2
      real*4     fjy2
      real*4     fjz2
      real*4     fjx3
      real*4     fjy3
      real*4     fjz3
      parameter (nul  =  0.0000000000000000)
      parameter (six  =  6.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qqOO             = facel*qO*qO
      qqOH             = facel*qO*qH
      qqHH             = facel*qH*qH
      ntiA             = 3*ntype*type(ii)
      tjA              = ntiA+3*type(ii)+1
      c6               = nbfp(tjA)
      cexp1            = nbfp(tjA+1)
      cexp2            = nbfp(tjA+2)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          jx2              = pos(j3+3)
          jy2              = pos(j3+4)
          jz2              = pos(j3+5)
          jx3              = pos(j3+6)
          jy3              = pos(j3+7)
          jz3              = pos(j3+8)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx12             = ix1 - jx2
          dy12             = iy1 - jy2
          dz12             = iz1 - jz2
          rsq12            = dx12*dx12+dy12*dy12+dz12*dz12
          dx13             = ix1 - jx3
          dy13             = iy1 - jy3
          dz13             = iz1 - jz3
          rsq13            = dx13*dx13+dy13*dy13+dz13*dz13
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx22             = ix2 - jx2
          dy22             = iy2 - jy2
          dz22             = iz2 - jz2
          rsq22            = dx22*dx22+dy22*dy22+dz22*dz22
          dx23             = ix2 - jx3
          dy23             = iy2 - jy3
          dz23             = iz2 - jz3
          rsq23            = dx23*dx23+dy23*dy23+dz23*dz23
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          dx32             = ix3 - jx2
          dy32             = iy3 - jy2
          dz32             = iz3 - jz2
          rsq32            = dx32*dx32+dy32*dy32+dz32*dz32
          dx33             = ix3 - jx3
          dy33             = iy3 - jy3
          dz33             = iz3 - jz3
          rsq33            = dx33*dx33+dy33*dy33+dz33*dz33
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinv12           = 1.0/sqrt(rsq12)
          rinv22           = 1.0/sqrt(rsq22)
          rinv32           = 1.0/sqrt(rsq32)
          rinv13           = 1.0/sqrt(rsq13)
          rinv23           = 1.0/sqrt(rsq23)
          rinv33           = 1.0/sqrt(rsq33)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          vnb6             = c6*rinvsix
          br               = cexp2*r11
          vnbexp           = cexp1*exp(-br)
          vnbtot           = vnbtot + vnbexp-vnb6
          vcoul            = qqOO*rinv11
          fs11             = (br*vnbexp-six*vnb6+vcoul)*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq12         = rinv12*rinv12
          vcoul            = qqOH*rinv12
          fs12             = (vcoul)*rinvsq12
          vctot            = vctot + vcoul
          tx12             = dx12*fs12
          ty12             = dy12*fs12
          tz12             = dz12*fs12
          fix1             = fix1 + tx12
          fiy1             = fiy1 + ty12
          fiz1             = fiz1 + tz12
          fjx2             = faction(j3+3)-tx12
          fjy2             = faction(j3+4)-ty12
          fjz2             = faction(j3+5)-tz12
          rinvsq13         = rinv13*rinv13
          vcoul            = qqOH*rinv13
          fs13             = (vcoul)*rinvsq13
          vctot            = vctot + vcoul
          tx13             = dx13*fs13
          ty13             = dy13*fs13
          tz13             = dz13*fs13
          fix1             = fix1 + tx13
          fiy1             = fiy1 + ty13
          fiz1             = fiz1 + tz13
          fjx3             = faction(j3+6)-tx13
          fjy3             = faction(j3+7)-ty13
          fjz3             = faction(j3+8)-tz13
          rinvsq21         = rinv21*rinv21
          vcoul            = qqOH*rinv21
          fs21             = (vcoul)*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq22         = rinv22*rinv22
          vcoul            = qqHH*rinv22
          fs22             = (vcoul)*rinvsq22
          vctot            = vctot + vcoul
          tx22             = dx22*fs22
          ty22             = dy22*fs22
          tz22             = dz22*fs22
          fix2             = fix2 + tx22
          fiy2             = fiy2 + ty22
          fiz2             = fiz2 + tz22
          fjx2             = fjx2-tx22
          fjy2             = fjy2-ty22
          fjz2             = fjz2-tz22
          rinvsq23         = rinv23*rinv23
          vcoul            = qqHH*rinv23
          fs23             = (vcoul)*rinvsq23
          vctot            = vctot + vcoul
          tx23             = dx23*fs23
          ty23             = dy23*fs23
          tz23             = dz23*fs23
          fix2             = fix2 + tx23
          fiy2             = fiy2 + ty23
          fiz2             = fiz2 + tz23
          fjx3             = fjx3-tx23
          fjy3             = fjy3-ty23
          fjz3             = fjz3-tz23
          rinvsq31         = rinv31*rinv31
          vcoul            = qqOH*rinv31
          fs31             = (vcoul)*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
          rinvsq32         = rinv32*rinv32
          vcoul            = qqHH*rinv32
          fs32             = (vcoul)*rinvsq32
          vctot            = vctot + vcoul
          tx32             = dx32*fs32
          ty32             = dy32*fs32
          tz32             = dz32*fs32
          fix3             = fix3 + tx32
          fiy3             = fiy3 + ty32
          fiz3             = fiz3 + tz32
          faction(j3+3)    = fjx2-tx32
          faction(j3+4)    = fjy2-ty32
          faction(j3+5)    = fjz2-tz32
          rinvsq33         = rinv33*rinv33
          vcoul            = qqHH*rinv33
          fs33             = (vcoul)*rinvsq33
          vctot            = vctot + vcoul
          tx33             = dx33*fs33
          ty33             = dy33*fs33
          tz33             = dz33*fs33
          fix3             = fix3 + tx33
          fiy3             = fiy3 + ty33
          fiz3             = fiz3 + tz33
          faction(j3+6)    = fjx3-tx33
          faction(j3+7)    = fjy3-ty33
          faction(j3+8)    = fjz3-tz33
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1300
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Tabulated
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1300(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qq
      real*4     c6
      real*4     c12
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        ntiA             = 2*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          tjA              = ntiA+2*type(jnr)+1
          c6               = nbfp(tjA)
          c12              = nbfp(tjA+1)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb12            = c12*VV
          fijR             = c12*FF
          vnbtot           = vnbtot + vnb6 + vnb12
          qq               = iqA*charge(jnr)
          vcoul            = qq*rinv11
          fs11             = 
     &       ((vcoul)*rinv11-((fijD+fijR)*tabscale))*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1310
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Tabulated
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1310(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qq
      real*4     c6
      real*4     c12
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            tjA              = ntiA+2*type(jnr)+1
            c6               = nbfp(tjA)
            c12              = nbfp(tjA+1)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb12            = c12*VV
            fijR             = c12*FF
            vnbtot           = vnbtot + vnb6 + vnb12
            qq               = iqA*charge(jnr)
            vcoul            = qq*rinv11
            fs11             = 
     &         ((vcoul)*rinv11-((fijD+fijR)*tabscale))*rinv11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nsvdwc+1,nscoul
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            rinvsq11         = rinv11*rinv11
            qq               = iqA*charge(jnr)
            vcoul            = qq*rinv11
            fs11             = (vcoul)*rinvsq11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            tjA              = ntiA+2*type(jnr)+1
            c6               = nbfp(tjA)
            c12              = nbfp(tjA+1)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb12            = c12*VV
            fijR             = c12*FF
            vnbtot           = vnbtot + vnb6 + vnb12
            fs11             = -((fijD+fijR)*tabscale)*rinv11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1320
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Tabulated
C    Solvent opt: Water (3 atoms) - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1320(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qO
      real*4     qH
      real*4     qq
      real*4     c6
      real*4     c12
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     rsq11
      real*4     rsq21
      real*4     rsq31
      real*4     rinv11
      real*4     rinv21
      real*4     rinv31
      real*4     rinvsq11
      real*4     rinvsq21
      real*4     rinvsq31
      real*4     r11
      real*4     fs11
      real*4     fs21
      real*4     fs31
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qO               = qO*facel
      qH               = qH*facel
      ntiA             = 2*ntype*type(ii)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          tjA              = ntiA+2*type(jnr)+1
          c6               = nbfp(tjA)
          c12              = nbfp(tjA+1)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb12            = c12*VV
          fijR             = c12*FF
          vnbtot           = vnbtot + vnb6 + vnb12
          qq               = qO*charge(jnr)
          vcoul            = qq*rinv11
          fs11             = 
     &       ((vcoul)*rinv11-((fijD+fijR)*tabscale))*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq21         = rinv21*rinv21
          qq               = qH*charge(jnr)
          vcoul            = qq*rinv21
          fs21             = (vcoul)*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq31         = rinv31*rinv31
          qq               = qH*charge(jnr)
          vcoul            = qq*rinv31
          fs31             = (vcoul)*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1330
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Tabulated
C    Solvent opt: Water (3 atoms) - water (3 atoms)
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1330(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qO
      real*4     qH
      real*4     qqOO
      real*4     qqOH
      real*4     qqHH
      real*4     c6
      real*4     c12
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     jx2
      real*4     jy2
      real*4     jz2
      real*4     jx3
      real*4     jy3
      real*4     jz3
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx12
      real*4     dy12
      real*4     dz12
      real*4     dx13
      real*4     dy13
      real*4     dz13
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx22
      real*4     dy22
      real*4     dz22
      real*4     dx23
      real*4     dy23
      real*4     dz23
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     dx32
      real*4     dy32
      real*4     dz32
      real*4     dx33
      real*4     dy33
      real*4     dz33
      real*4     rsq11
      real*4     rsq12
      real*4     rsq13
      real*4     rsq21
      real*4     rsq22
      real*4     rsq23
      real*4     rsq31
      real*4     rsq32
      real*4     rsq33
      real*4     rinv11
      real*4     rinv12
      real*4     rinv13
      real*4     rinv21
      real*4     rinv22
      real*4     rinv23
      real*4     rinv31
      real*4     rinv32
      real*4     rinv33
      real*4     rinvsq11
      real*4     rinvsq12
      real*4     rinvsq13
      real*4     rinvsq21
      real*4     rinvsq22
      real*4     rinvsq23
      real*4     rinvsq31
      real*4     rinvsq32
      real*4     rinvsq33
      real*4     r11
      real*4     fs11
      real*4     fs12
      real*4     fs13
      real*4     fs21
      real*4     fs22
      real*4     fs23
      real*4     fs31
      real*4     fs32
      real*4     fs33
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx12
      real*4     ty12
      real*4     tz12
      real*4     tx13
      real*4     ty13
      real*4     tz13
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx22
      real*4     ty22
      real*4     tz22
      real*4     tx23
      real*4     ty23
      real*4     tz23
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     tx32
      real*4     ty32
      real*4     tz32
      real*4     tx33
      real*4     ty33
      real*4     tz33
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      real*4     fjx2
      real*4     fjy2
      real*4     fjz2
      real*4     fjx3
      real*4     fjy3
      real*4     fjz3
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qqOO             = facel*qO*qO
      qqOH             = facel*qO*qH
      qqHH             = facel*qH*qH
      ntiA             = 2*ntype*type(ii)
      tjA              = ntiA+2*type(ii)+1
      c6               = nbfp(tjA)
      c12              = nbfp(tjA+1)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          jx2              = pos(j3+3)
          jy2              = pos(j3+4)
          jz2              = pos(j3+5)
          jx3              = pos(j3+6)
          jy3              = pos(j3+7)
          jz3              = pos(j3+8)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx12             = ix1 - jx2
          dy12             = iy1 - jy2
          dz12             = iz1 - jz2
          rsq12            = dx12*dx12+dy12*dy12+dz12*dz12
          dx13             = ix1 - jx3
          dy13             = iy1 - jy3
          dz13             = iz1 - jz3
          rsq13            = dx13*dx13+dy13*dy13+dz13*dz13
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx22             = ix2 - jx2
          dy22             = iy2 - jy2
          dz22             = iz2 - jz2
          rsq22            = dx22*dx22+dy22*dy22+dz22*dz22
          dx23             = ix2 - jx3
          dy23             = iy2 - jy3
          dz23             = iz2 - jz3
          rsq23            = dx23*dx23+dy23*dy23+dz23*dz23
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          dx32             = ix3 - jx2
          dy32             = iy3 - jy2
          dz32             = iz3 - jz2
          rsq32            = dx32*dx32+dy32*dy32+dz32*dz32
          dx33             = ix3 - jx3
          dy33             = iy3 - jy3
          dz33             = iz3 - jz3
          rsq33            = dx33*dx33+dy33*dy33+dz33*dz33
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinv12           = 1.0/sqrt(rsq12)
          rinv22           = 1.0/sqrt(rsq22)
          rinv32           = 1.0/sqrt(rsq32)
          rinv13           = 1.0/sqrt(rsq13)
          rinv23           = 1.0/sqrt(rsq23)
          rinv33           = 1.0/sqrt(rsq33)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb12            = c12*VV
          fijR             = c12*FF
          vnbtot           = vnbtot + vnb6 + vnb12
          vcoul            = qqOO*rinv11
          fs11             = 
     &       ((vcoul)*rinv11-((fijD+fijR)*tabscale))*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq12         = rinv12*rinv12
          vcoul            = qqOH*rinv12
          fs12             = (vcoul)*rinvsq12
          vctot            = vctot + vcoul
          tx12             = dx12*fs12
          ty12             = dy12*fs12
          tz12             = dz12*fs12
          fix1             = fix1 + tx12
          fiy1             = fiy1 + ty12
          fiz1             = fiz1 + tz12
          fjx2             = faction(j3+3)-tx12
          fjy2             = faction(j3+4)-ty12
          fjz2             = faction(j3+5)-tz12
          rinvsq13         = rinv13*rinv13
          vcoul            = qqOH*rinv13
          fs13             = (vcoul)*rinvsq13
          vctot            = vctot + vcoul
          tx13             = dx13*fs13
          ty13             = dy13*fs13
          tz13             = dz13*fs13
          fix1             = fix1 + tx13
          fiy1             = fiy1 + ty13
          fiz1             = fiz1 + tz13
          fjx3             = faction(j3+6)-tx13
          fjy3             = faction(j3+7)-ty13
          fjz3             = faction(j3+8)-tz13
          rinvsq21         = rinv21*rinv21
          vcoul            = qqOH*rinv21
          fs21             = (vcoul)*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq22         = rinv22*rinv22
          vcoul            = qqHH*rinv22
          fs22             = (vcoul)*rinvsq22
          vctot            = vctot + vcoul
          tx22             = dx22*fs22
          ty22             = dy22*fs22
          tz22             = dz22*fs22
          fix2             = fix2 + tx22
          fiy2             = fiy2 + ty22
          fiz2             = fiz2 + tz22
          fjx2             = fjx2-tx22
          fjy2             = fjy2-ty22
          fjz2             = fjz2-tz22
          rinvsq23         = rinv23*rinv23
          vcoul            = qqHH*rinv23
          fs23             = (vcoul)*rinvsq23
          vctot            = vctot + vcoul
          tx23             = dx23*fs23
          ty23             = dy23*fs23
          tz23             = dz23*fs23
          fix2             = fix2 + tx23
          fiy2             = fiy2 + ty23
          fiz2             = fiz2 + tz23
          fjx3             = fjx3-tx23
          fjy3             = fjy3-ty23
          fjz3             = fjz3-tz23
          rinvsq31         = rinv31*rinv31
          vcoul            = qqOH*rinv31
          fs31             = (vcoul)*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
          rinvsq32         = rinv32*rinv32
          vcoul            = qqHH*rinv32
          fs32             = (vcoul)*rinvsq32
          vctot            = vctot + vcoul
          tx32             = dx32*fs32
          ty32             = dy32*fs32
          tz32             = dz32*fs32
          fix3             = fix3 + tx32
          fiy3             = fiy3 + ty32
          fiz3             = fiz3 + tz32
          faction(j3+3)    = fjx2-tx32
          faction(j3+4)    = fjy2-ty32
          faction(j3+5)    = fjz2-tz32
          rinvsq33         = rinv33*rinv33
          vcoul            = qqHH*rinv33
          fs33             = (vcoul)*rinvsq33
          vctot            = vctot + vcoul
          tx33             = dx33*fs33
          ty33             = dy33*fs33
          tz33             = dz33*fs33
          fix3             = fix3 + tx33
          fiy3             = fiy3 + ty33
          fiz3             = fiz3 + tz33
          faction(j3+6)    = fjx3-tx33
          faction(j3+7)    = fjy3-ty33
          faction(j3+8)    = fjz3-tz33
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1400
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1400(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qq
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        ntiA             = 3*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          tjA              = ntiA+3*type(jnr)+1
          c6               = nbfp(tjA)
          cexp1            = nbfp(tjA+1)
          cexp2            = nbfp(tjA+2)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          rt               = cexp2*r11*exptabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnbexp           = cexp1*VV
          fijR             = cexp1*cexp2*FF
          vnbtot           = vnbtot + vnb6 + vnbexp
          qq               = iqA*charge(jnr)
          vcoul            = qq*rinv11
          fs11             = 
     &       ((vcoul)*rinv11-((fijD)*tabscale+(fijR)*exptabscale))
     &  *rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1410
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1410(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qq
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            tjA              = ntiA+3*type(jnr)+1
            c6               = nbfp(tjA)
            cexp1            = nbfp(tjA+1)
            cexp2            = nbfp(tjA+2)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            rt               = cexp2*r11*exptabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnbexp           = cexp1*VV
            fijR             = cexp1*cexp2*FF
            vnbtot           = vnbtot + vnb6 + vnbexp
            qq               = iqA*charge(jnr)
            vcoul            = qq*rinv11
            fs11             = 
     &         ((vcoul)*rinv11-((fijD)*tabscale+(fijR)*exptabscale))
     &  *rinv11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nsvdwc+1,nscoul
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            rinvsq11         = rinv11*rinv11
            qq               = iqA*charge(jnr)
            vcoul            = qq*rinv11
            fs11             = (vcoul)*rinvsq11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            tjA              = ntiA+3*type(jnr)+1
            c6               = nbfp(tjA)
            cexp1            = nbfp(tjA+1)
            cexp2            = nbfp(tjA+2)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            rt               = cexp2*r11*exptabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnbexp           = cexp1*VV
            fijR             = cexp1*cexp2*FF
            vnbtot           = vnbtot + vnb6 + vnbexp
            fs11             = 
     &         -((fijD)*tabscale+(fijR)*exptabscale)*rinv11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1420
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: Water (3 atoms) - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1420(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qO
      real*4     qH
      real*4     qq
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     rsq11
      real*4     rsq21
      real*4     rsq31
      real*4     rinv11
      real*4     rinv21
      real*4     rinv31
      real*4     rinvsq11
      real*4     rinvsq21
      real*4     rinvsq31
      real*4     r11
      real*4     fs11
      real*4     fs21
      real*4     fs31
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qO               = qO*facel
      qH               = qH*facel
      ntiA             = 3*ntype*type(ii)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          tjA              = ntiA+3*type(jnr)+1
          c6               = nbfp(tjA)
          cexp1            = nbfp(tjA+1)
          cexp2            = nbfp(tjA+2)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          rt               = cexp2*r11*exptabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnbexp           = cexp1*VV
          fijR             = cexp1*cexp2*FF
          vnbtot           = vnbtot + vnb6 + vnbexp
          qq               = qO*charge(jnr)
          vcoul            = qq*rinv11
          fs11             = 
     &       ((vcoul)*rinv11-((fijD)*tabscale+(fijR)*exptabscale))
     &  *rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq21         = rinv21*rinv21
          qq               = qH*charge(jnr)
          vcoul            = qq*rinv21
          fs21             = (vcoul)*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq31         = rinv31*rinv31
          qq               = qH*charge(jnr)
          vcoul            = qq*rinv31
          fs31             = (vcoul)*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl1430
C    Forces:      Calculated
C    Coulomb:     Normal
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: Water (3 atoms) - water (3 atoms)
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl1430(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qO
      real*4     qH
      real*4     qqOO
      real*4     qqOH
      real*4     qqHH
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     jx2
      real*4     jy2
      real*4     jz2
      real*4     jx3
      real*4     jy3
      real*4     jz3
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx12
      real*4     dy12
      real*4     dz12
      real*4     dx13
      real*4     dy13
      real*4     dz13
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx22
      real*4     dy22
      real*4     dz22
      real*4     dx23
      real*4     dy23
      real*4     dz23
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     dx32
      real*4     dy32
      real*4     dz32
      real*4     dx33
      real*4     dy33
      real*4     dz33
      real*4     rsq11
      real*4     rsq12
      real*4     rsq13
      real*4     rsq21
      real*4     rsq22
      real*4     rsq23
      real*4     rsq31
      real*4     rsq32
      real*4     rsq33
      real*4     rinv11
      real*4     rinv12
      real*4     rinv13
      real*4     rinv21
      real*4     rinv22
      real*4     rinv23
      real*4     rinv31
      real*4     rinv32
      real*4     rinv33
      real*4     rinvsq11
      real*4     rinvsq12
      real*4     rinvsq13
      real*4     rinvsq21
      real*4     rinvsq22
      real*4     rinvsq23
      real*4     rinvsq31
      real*4     rinvsq32
      real*4     rinvsq33
      real*4     r11
      real*4     fs11
      real*4     fs12
      real*4     fs13
      real*4     fs21
      real*4     fs22
      real*4     fs23
      real*4     fs31
      real*4     fs32
      real*4     fs33
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx12
      real*4     ty12
      real*4     tz12
      real*4     tx13
      real*4     ty13
      real*4     tz13
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx22
      real*4     ty22
      real*4     tz22
      real*4     tx23
      real*4     ty23
      real*4     tz23
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     tx32
      real*4     ty32
      real*4     tz32
      real*4     tx33
      real*4     ty33
      real*4     tz33
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      real*4     fjx2
      real*4     fjy2
      real*4     fjz2
      real*4     fjx3
      real*4     fjy3
      real*4     fjz3
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qqOO             = facel*qO*qO
      qqOH             = facel*qO*qH
      qqHH             = facel*qH*qH
      ntiA             = 3*ntype*type(ii)
      tjA              = ntiA+3*type(ii)+1
      c6               = nbfp(tjA)
      cexp1            = nbfp(tjA+1)
      cexp2            = nbfp(tjA+2)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          jx2              = pos(j3+3)
          jy2              = pos(j3+4)
          jz2              = pos(j3+5)
          jx3              = pos(j3+6)
          jy3              = pos(j3+7)
          jz3              = pos(j3+8)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx12             = ix1 - jx2
          dy12             = iy1 - jy2
          dz12             = iz1 - jz2
          rsq12            = dx12*dx12+dy12*dy12+dz12*dz12
          dx13             = ix1 - jx3
          dy13             = iy1 - jy3
          dz13             = iz1 - jz3
          rsq13            = dx13*dx13+dy13*dy13+dz13*dz13
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx22             = ix2 - jx2
          dy22             = iy2 - jy2
          dz22             = iz2 - jz2
          rsq22            = dx22*dx22+dy22*dy22+dz22*dz22
          dx23             = ix2 - jx3
          dy23             = iy2 - jy3
          dz23             = iz2 - jz3
          rsq23            = dx23*dx23+dy23*dy23+dz23*dz23
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          dx32             = ix3 - jx2
          dy32             = iy3 - jy2
          dz32             = iz3 - jz2
          rsq32            = dx32*dx32+dy32*dy32+dz32*dz32
          dx33             = ix3 - jx3
          dy33             = iy3 - jy3
          dz33             = iz3 - jz3
          rsq33            = dx33*dx33+dy33*dy33+dz33*dz33
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinv12           = 1.0/sqrt(rsq12)
          rinv22           = 1.0/sqrt(rsq22)
          rinv32           = 1.0/sqrt(rsq32)
          rinv13           = 1.0/sqrt(rsq13)
          rinv23           = 1.0/sqrt(rsq23)
          rinv33           = 1.0/sqrt(rsq33)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          rt               = cexp2*r11*exptabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnbexp           = cexp1*VV
          fijR             = cexp1*cexp2*FF
          vnbtot           = vnbtot + vnb6 + vnbexp
          vcoul            = qqOO*rinv11
          fs11             = 
     &       ((vcoul)*rinv11-((fijD)*tabscale+(fijR)*exptabscale))
     &  *rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq12         = rinv12*rinv12
          vcoul            = qqOH*rinv12
          fs12             = (vcoul)*rinvsq12
          vctot            = vctot + vcoul
          tx12             = dx12*fs12
          ty12             = dy12*fs12
          tz12             = dz12*fs12
          fix1             = fix1 + tx12
          fiy1             = fiy1 + ty12
          fiz1             = fiz1 + tz12
          fjx2             = faction(j3+3)-tx12
          fjy2             = faction(j3+4)-ty12
          fjz2             = faction(j3+5)-tz12
          rinvsq13         = rinv13*rinv13
          vcoul            = qqOH*rinv13
          fs13             = (vcoul)*rinvsq13
          vctot            = vctot + vcoul
          tx13             = dx13*fs13
          ty13             = dy13*fs13
          tz13             = dz13*fs13
          fix1             = fix1 + tx13
          fiy1             = fiy1 + ty13
          fiz1             = fiz1 + tz13
          fjx3             = faction(j3+6)-tx13
          fjy3             = faction(j3+7)-ty13
          fjz3             = faction(j3+8)-tz13
          rinvsq21         = rinv21*rinv21
          vcoul            = qqOH*rinv21
          fs21             = (vcoul)*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq22         = rinv22*rinv22
          vcoul            = qqHH*rinv22
          fs22             = (vcoul)*rinvsq22
          vctot            = vctot + vcoul
          tx22             = dx22*fs22
          ty22             = dy22*fs22
          tz22             = dz22*fs22
          fix2             = fix2 + tx22
          fiy2             = fiy2 + ty22
          fiz2             = fiz2 + tz22
          fjx2             = fjx2-tx22
          fjy2             = fjy2-ty22
          fjz2             = fjz2-tz22
          rinvsq23         = rinv23*rinv23
          vcoul            = qqHH*rinv23
          fs23             = (vcoul)*rinvsq23
          vctot            = vctot + vcoul
          tx23             = dx23*fs23
          ty23             = dy23*fs23
          tz23             = dz23*fs23
          fix2             = fix2 + tx23
          fiy2             = fiy2 + ty23
          fiz2             = fiz2 + tz23
          fjx3             = fjx3-tx23
          fjy3             = fjy3-ty23
          fjz3             = fjz3-tz23
          rinvsq31         = rinv31*rinv31
          vcoul            = qqOH*rinv31
          fs31             = (vcoul)*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
          rinvsq32         = rinv32*rinv32
          vcoul            = qqHH*rinv32
          fs32             = (vcoul)*rinvsq32
          vctot            = vctot + vcoul
          tx32             = dx32*fs32
          ty32             = dy32*fs32
          tz32             = dz32*fs32
          fix3             = fix3 + tx32
          fiy3             = fiy3 + ty32
          fiz3             = fiz3 + tz32
          faction(j3+3)    = fjx2-tx32
          faction(j3+4)    = fjy2-ty32
          faction(j3+5)    = fjz2-tz32
          rinvsq33         = rinv33*rinv33
          vcoul            = qqHH*rinv33
          fs33             = (vcoul)*rinvsq33
          vctot            = vctot + vcoul
          tx33             = dx33*fs33
          ty33             = dy33*fs33
          tz33             = dz33*fs33
          fix3             = fix3 + tx33
          fiy3             = fiy3 + ty33
          fiz3             = fiz3 + tz33
          faction(j3+6)    = fjx3-tx33
          faction(j3+7)    = fjy3-ty33
          faction(j3+8)    = fjz3-tz33
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2000
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Not calculated
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2000(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     krsq
      real*4     qq
      real*4     vctot
      real*4     vcoul
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          rinvsq11         = rinv11*rinv11
          qq               = iqA*charge(jnr)
          krsq             = krf*rsq11
          vcoul            = qq*(rinv11+krsq-crf)
          fs11             = (qq*(rinv11-two*krsq))*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2010
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Not calculated
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2010(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      real*4     krsq
      real*4     qq
      real*4     vctot
      real*4     vcoul
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nscoul
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            rinvsq11         = rinv11*rinv11
            qq               = iqA*charge(jnr)
            krsq             = krf*rsq11
            vcoul            = qq*(rinv11+krsq-crf)
            fs11             = (qq*(rinv11-two*krsq))*rinvsq11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2020
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Not calculated
C    Solvent opt: Water (3 atoms) - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2020(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     krsq
      real*4     qO
      real*4     qH
      real*4     qq
      real*4     vctot
      real*4     vcoul
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     rsq11
      real*4     rsq21
      real*4     rsq31
      real*4     rinv11
      real*4     rinv21
      real*4     rinv31
      real*4     rinvsq11
      real*4     rinvsq21
      real*4     rinvsq31
      real*4     fs11
      real*4     fs21
      real*4     fs31
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qO               = qO*facel
      qH               = qH*facel

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinvsq11         = rinv11*rinv11
          qq               = qO*charge(jnr)
          krsq             = krf*rsq11
          vcoul            = qq*(rinv11+krsq-crf)
          fs11             = (qq*(rinv11-two*krsq))*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq21         = rinv21*rinv21
          qq               = qH*charge(jnr)
          krsq             = krf*rsq21
          vcoul            = qq*(rinv21+krsq-crf)
          fs21             = (qq*(rinv21-two*krsq))*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq31         = rinv31*rinv31
          qq               = qH*charge(jnr)
          krsq             = krf*rsq31
          vcoul            = qq*(rinv31+krsq-crf)
          fs31             = (qq*(rinv31-two*krsq))*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2030
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Not calculated
C    Solvent opt: Water (3 atoms) - water (3 atoms)
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2030(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     krsq
      real*4     qO
      real*4     qH
      real*4     qqOO
      real*4     qqOH
      real*4     qqHH
      real*4     vctot
      real*4     vcoul
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     jx2
      real*4     jy2
      real*4     jz2
      real*4     jx3
      real*4     jy3
      real*4     jz3
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx12
      real*4     dy12
      real*4     dz12
      real*4     dx13
      real*4     dy13
      real*4     dz13
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx22
      real*4     dy22
      real*4     dz22
      real*4     dx23
      real*4     dy23
      real*4     dz23
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     dx32
      real*4     dy32
      real*4     dz32
      real*4     dx33
      real*4     dy33
      real*4     dz33
      real*4     rsq11
      real*4     rsq12
      real*4     rsq13
      real*4     rsq21
      real*4     rsq22
      real*4     rsq23
      real*4     rsq31
      real*4     rsq32
      real*4     rsq33
      real*4     rinv11
      real*4     rinv12
      real*4     rinv13
      real*4     rinv21
      real*4     rinv22
      real*4     rinv23
      real*4     rinv31
      real*4     rinv32
      real*4     rinv33
      real*4     rinvsq11
      real*4     rinvsq12
      real*4     rinvsq13
      real*4     rinvsq21
      real*4     rinvsq22
      real*4     rinvsq23
      real*4     rinvsq31
      real*4     rinvsq32
      real*4     rinvsq33
      real*4     fs11
      real*4     fs12
      real*4     fs13
      real*4     fs21
      real*4     fs22
      real*4     fs23
      real*4     fs31
      real*4     fs32
      real*4     fs33
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx12
      real*4     ty12
      real*4     tz12
      real*4     tx13
      real*4     ty13
      real*4     tz13
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx22
      real*4     ty22
      real*4     tz22
      real*4     tx23
      real*4     ty23
      real*4     tz23
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     tx32
      real*4     ty32
      real*4     tz32
      real*4     tx33
      real*4     ty33
      real*4     tz33
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      real*4     fjx2
      real*4     fjy2
      real*4     fjz2
      real*4     fjx3
      real*4     fjy3
      real*4     fjz3
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qqOO             = facel*qO*qO
      qqOH             = facel*qO*qH
      qqHH             = facel*qH*qH

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          jx2              = pos(j3+3)
          jy2              = pos(j3+4)
          jz2              = pos(j3+5)
          jx3              = pos(j3+6)
          jy3              = pos(j3+7)
          jz3              = pos(j3+8)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx12             = ix1 - jx2
          dy12             = iy1 - jy2
          dz12             = iz1 - jz2
          rsq12            = dx12*dx12+dy12*dy12+dz12*dz12
          dx13             = ix1 - jx3
          dy13             = iy1 - jy3
          dz13             = iz1 - jz3
          rsq13            = dx13*dx13+dy13*dy13+dz13*dz13
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx22             = ix2 - jx2
          dy22             = iy2 - jy2
          dz22             = iz2 - jz2
          rsq22            = dx22*dx22+dy22*dy22+dz22*dz22
          dx23             = ix2 - jx3
          dy23             = iy2 - jy3
          dz23             = iz2 - jz3
          rsq23            = dx23*dx23+dy23*dy23+dz23*dz23
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          dx32             = ix3 - jx2
          dy32             = iy3 - jy2
          dz32             = iz3 - jz2
          rsq32            = dx32*dx32+dy32*dy32+dz32*dz32
          dx33             = ix3 - jx3
          dy33             = iy3 - jy3
          dz33             = iz3 - jz3
          rsq33            = dx33*dx33+dy33*dy33+dz33*dz33
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinv12           = 1.0/sqrt(rsq12)
          rinv22           = 1.0/sqrt(rsq22)
          rinv32           = 1.0/sqrt(rsq32)
          rinv13           = 1.0/sqrt(rsq13)
          rinv23           = 1.0/sqrt(rsq23)
          rinv33           = 1.0/sqrt(rsq33)
          rinvsq11         = rinv11*rinv11
          krsq             = krf*rsq11
          vcoul            = qqOO*(rinv11+krsq-crf)
          fs11             = (qqOO*(rinv11-two*krsq))*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq12         = rinv12*rinv12
          krsq             = krf*rsq12
          vcoul            = qqOH*(rinv12+krsq-crf)
          fs12             = (qqOH*(rinv12-two*krsq))*rinvsq12
          vctot            = vctot + vcoul
          tx12             = dx12*fs12
          ty12             = dy12*fs12
          tz12             = dz12*fs12
          fix1             = fix1 + tx12
          fiy1             = fiy1 + ty12
          fiz1             = fiz1 + tz12
          fjx2             = faction(j3+3)-tx12
          fjy2             = faction(j3+4)-ty12
          fjz2             = faction(j3+5)-tz12
          rinvsq13         = rinv13*rinv13
          krsq             = krf*rsq13
          vcoul            = qqOH*(rinv13+krsq-crf)
          fs13             = (qqOH*(rinv13-two*krsq))*rinvsq13
          vctot            = vctot + vcoul
          tx13             = dx13*fs13
          ty13             = dy13*fs13
          tz13             = dz13*fs13
          fix1             = fix1 + tx13
          fiy1             = fiy1 + ty13
          fiz1             = fiz1 + tz13
          fjx3             = faction(j3+6)-tx13
          fjy3             = faction(j3+7)-ty13
          fjz3             = faction(j3+8)-tz13
          rinvsq21         = rinv21*rinv21
          krsq             = krf*rsq21
          vcoul            = qqOH*(rinv21+krsq-crf)
          fs21             = (qqOH*(rinv21-two*krsq))*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq22         = rinv22*rinv22
          krsq             = krf*rsq22
          vcoul            = qqHH*(rinv22+krsq-crf)
          fs22             = (qqHH*(rinv22-two*krsq))*rinvsq22
          vctot            = vctot + vcoul
          tx22             = dx22*fs22
          ty22             = dy22*fs22
          tz22             = dz22*fs22
          fix2             = fix2 + tx22
          fiy2             = fiy2 + ty22
          fiz2             = fiz2 + tz22
          fjx2             = fjx2-tx22
          fjy2             = fjy2-ty22
          fjz2             = fjz2-tz22
          rinvsq23         = rinv23*rinv23
          krsq             = krf*rsq23
          vcoul            = qqHH*(rinv23+krsq-crf)
          fs23             = (qqHH*(rinv23-two*krsq))*rinvsq23
          vctot            = vctot + vcoul
          tx23             = dx23*fs23
          ty23             = dy23*fs23
          tz23             = dz23*fs23
          fix2             = fix2 + tx23
          fiy2             = fiy2 + ty23
          fiz2             = fiz2 + tz23
          fjx3             = fjx3-tx23
          fjy3             = fjy3-ty23
          fjz3             = fjz3-tz23
          rinvsq31         = rinv31*rinv31
          krsq             = krf*rsq31
          vcoul            = qqOH*(rinv31+krsq-crf)
          fs31             = (qqOH*(rinv31-two*krsq))*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
          rinvsq32         = rinv32*rinv32
          krsq             = krf*rsq32
          vcoul            = qqHH*(rinv32+krsq-crf)
          fs32             = (qqHH*(rinv32-two*krsq))*rinvsq32
          vctot            = vctot + vcoul
          tx32             = dx32*fs32
          ty32             = dy32*fs32
          tz32             = dz32*fs32
          fix3             = fix3 + tx32
          fiy3             = fiy3 + ty32
          fiz3             = fiz3 + tz32
          faction(j3+3)    = fjx2-tx32
          faction(j3+4)    = fjy2-ty32
          faction(j3+5)    = fjz2-tz32
          rinvsq33         = rinv33*rinv33
          krsq             = krf*rsq33
          vcoul            = qqHH*(rinv33+krsq-crf)
          fs33             = (qqHH*(rinv33-two*krsq))*rinvsq33
          vctot            = vctot + vcoul
          tx33             = dx33*fs33
          ty33             = dy33*fs33
          tz33             = dz33*fs33
          fix3             = fix3 + tx33
          fiy3             = fiy3 + ty33
          fiz3             = fiz3 + tz33
          faction(j3+6)    = fjx3-tx33
          faction(j3+7)    = fjy3-ty33
          faction(j3+8)    = fjz3-tz33
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2100
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Lennard-Jones
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2100(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     krsq
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     twelve
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)
      parameter (twelve  =  12.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        ntiA             = 2*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          tjA              = ntiA+2*type(jnr)+1
          vnb6             = rinvsix*nbfp(tjA)
          vnb12            = rinvsix*rinvsix*nbfp(tjA+1)
          vnbtot           = vnbtot + vnb12-vnb6
          qq               = iqA*charge(jnr)
          krsq             = krf*rsq11
          vcoul            = qq*(rinv11+krsq-crf)
          fs11             = 
     &       (twelve*vnb12-six*vnb6+qq*(rinv11-two*krsq))*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2110
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Lennard-Jones
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2110(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      real*4     krsq
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     twelve
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)
      parameter (twelve  =  12.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            rinvsq11         = rinv11*rinv11
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+2*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            vnb12            = rinvsix*rinvsix*nbfp(tjA+1)
            vnbtot           = vnbtot + vnb12-vnb6
            qq               = iqA*charge(jnr)
            krsq             = krf*rsq11
            vcoul            = qq*(rinv11+krsq-crf)
            fs11             = 
     &         (twelve*vnb12-six*vnb6+qq*(rinv11-two*krsq))*rinvsq11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nsvdwc+1,nscoul
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            rinvsq11         = rinv11*rinv11
            qq               = iqA*charge(jnr)
            krsq             = krf*rsq11
            vcoul            = qq*(rinv11+krsq-crf)
            fs11             = (qq*(rinv11-two*krsq))*rinvsq11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinvsq11         = 1.0/(rsq11)
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+2*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            vnb12            = rinvsix*rinvsix*nbfp(tjA+1)
            vnbtot           = vnbtot + vnb12-vnb6
            fs11             = (twelve*vnb12-six*vnb6)*rinvsq11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2120
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Lennard-Jones
C    Solvent opt: Water (3 atoms) - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2120(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     krsq
      real*4     qO
      real*4     qH
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     twelve
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     rsq11
      real*4     rsq21
      real*4     rsq31
      real*4     rinv11
      real*4     rinv21
      real*4     rinv31
      real*4     rinvsq11
      real*4     rinvsq21
      real*4     rinvsq31
      real*4     fs11
      real*4     fs21
      real*4     fs31
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)
      parameter (twelve  =  12.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qO               = qO*facel
      qH               = qH*facel
      ntiA             = 2*ntype*type(ii)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          tjA              = ntiA+2*type(jnr)+1
          vnb6             = rinvsix*nbfp(tjA)
          vnb12            = rinvsix*rinvsix*nbfp(tjA+1)
          vnbtot           = vnbtot + vnb12-vnb6
          qq               = qO*charge(jnr)
          krsq             = krf*rsq11
          vcoul            = qq*(rinv11+krsq-crf)
          fs11             = 
     &       (twelve*vnb12-six*vnb6+qq*(rinv11-two*krsq))*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq21         = rinv21*rinv21
          qq               = qH*charge(jnr)
          krsq             = krf*rsq21
          vcoul            = qq*(rinv21+krsq-crf)
          fs21             = (qq*(rinv21-two*krsq))*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq31         = rinv31*rinv31
          qq               = qH*charge(jnr)
          krsq             = krf*rsq31
          vcoul            = qq*(rinv31+krsq-crf)
          fs31             = (qq*(rinv31-two*krsq))*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2130
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Lennard-Jones
C    Solvent opt: Water (3 atoms) - water (3 atoms)
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2130(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     krsq
      real*4     qO
      real*4     qH
      real*4     qqOO
      real*4     qqOH
      real*4     qqHH
      real*4     rinvsix
      real*4     c6
      real*4     c12
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     twelve
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     jx2
      real*4     jy2
      real*4     jz2
      real*4     jx3
      real*4     jy3
      real*4     jz3
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx12
      real*4     dy12
      real*4     dz12
      real*4     dx13
      real*4     dy13
      real*4     dz13
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx22
      real*4     dy22
      real*4     dz22
      real*4     dx23
      real*4     dy23
      real*4     dz23
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     dx32
      real*4     dy32
      real*4     dz32
      real*4     dx33
      real*4     dy33
      real*4     dz33
      real*4     rsq11
      real*4     rsq12
      real*4     rsq13
      real*4     rsq21
      real*4     rsq22
      real*4     rsq23
      real*4     rsq31
      real*4     rsq32
      real*4     rsq33
      real*4     rinv11
      real*4     rinv12
      real*4     rinv13
      real*4     rinv21
      real*4     rinv22
      real*4     rinv23
      real*4     rinv31
      real*4     rinv32
      real*4     rinv33
      real*4     rinvsq11
      real*4     rinvsq12
      real*4     rinvsq13
      real*4     rinvsq21
      real*4     rinvsq22
      real*4     rinvsq23
      real*4     rinvsq31
      real*4     rinvsq32
      real*4     rinvsq33
      real*4     fs11
      real*4     fs12
      real*4     fs13
      real*4     fs21
      real*4     fs22
      real*4     fs23
      real*4     fs31
      real*4     fs32
      real*4     fs33
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx12
      real*4     ty12
      real*4     tz12
      real*4     tx13
      real*4     ty13
      real*4     tz13
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx22
      real*4     ty22
      real*4     tz22
      real*4     tx23
      real*4     ty23
      real*4     tz23
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     tx32
      real*4     ty32
      real*4     tz32
      real*4     tx33
      real*4     ty33
      real*4     tz33
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      real*4     fjx2
      real*4     fjy2
      real*4     fjz2
      real*4     fjx3
      real*4     fjy3
      real*4     fjz3
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)
      parameter (twelve  =  12.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qqOO             = facel*qO*qO
      qqOH             = facel*qO*qH
      qqHH             = facel*qH*qH
      ntiA             = 2*ntype*type(ii)
      tjA              = ntiA+2*type(ii)+1
      c6               = nbfp(tjA)
      c12              = nbfp(tjA+1)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          jx2              = pos(j3+3)
          jy2              = pos(j3+4)
          jz2              = pos(j3+5)
          jx3              = pos(j3+6)
          jy3              = pos(j3+7)
          jz3              = pos(j3+8)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx12             = ix1 - jx2
          dy12             = iy1 - jy2
          dz12             = iz1 - jz2
          rsq12            = dx12*dx12+dy12*dy12+dz12*dz12
          dx13             = ix1 - jx3
          dy13             = iy1 - jy3
          dz13             = iz1 - jz3
          rsq13            = dx13*dx13+dy13*dy13+dz13*dz13
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx22             = ix2 - jx2
          dy22             = iy2 - jy2
          dz22             = iz2 - jz2
          rsq22            = dx22*dx22+dy22*dy22+dz22*dz22
          dx23             = ix2 - jx3
          dy23             = iy2 - jy3
          dz23             = iz2 - jz3
          rsq23            = dx23*dx23+dy23*dy23+dz23*dz23
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          dx32             = ix3 - jx2
          dy32             = iy3 - jy2
          dz32             = iz3 - jz2
          rsq32            = dx32*dx32+dy32*dy32+dz32*dz32
          dx33             = ix3 - jx3
          dy33             = iy3 - jy3
          dz33             = iz3 - jz3
          rsq33            = dx33*dx33+dy33*dy33+dz33*dz33
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinv12           = 1.0/sqrt(rsq12)
          rinv22           = 1.0/sqrt(rsq22)
          rinv32           = 1.0/sqrt(rsq32)
          rinv13           = 1.0/sqrt(rsq13)
          rinv23           = 1.0/sqrt(rsq23)
          rinv33           = 1.0/sqrt(rsq33)
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          vnb6             = c6*rinvsix
          vnb12            = c12*rinvsix*rinvsix
          vnbtot           = vnbtot + vnb12-vnb6
          krsq             = krf*rsq11
          vcoul            = qqOO*(rinv11+krsq-crf)
          fs11             = 
     &       (twelve*vnb12-six*vnb6+qqOO*(rinv11-two*krsq))*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq12         = rinv12*rinv12
          krsq             = krf*rsq12
          vcoul            = qqOH*(rinv12+krsq-crf)
          fs12             = (qqOH*(rinv12-two*krsq))*rinvsq12
          vctot            = vctot + vcoul
          tx12             = dx12*fs12
          ty12             = dy12*fs12
          tz12             = dz12*fs12
          fix1             = fix1 + tx12
          fiy1             = fiy1 + ty12
          fiz1             = fiz1 + tz12
          fjx2             = faction(j3+3)-tx12
          fjy2             = faction(j3+4)-ty12
          fjz2             = faction(j3+5)-tz12
          rinvsq13         = rinv13*rinv13
          krsq             = krf*rsq13
          vcoul            = qqOH*(rinv13+krsq-crf)
          fs13             = (qqOH*(rinv13-two*krsq))*rinvsq13
          vctot            = vctot + vcoul
          tx13             = dx13*fs13
          ty13             = dy13*fs13
          tz13             = dz13*fs13
          fix1             = fix1 + tx13
          fiy1             = fiy1 + ty13
          fiz1             = fiz1 + tz13
          fjx3             = faction(j3+6)-tx13
          fjy3             = faction(j3+7)-ty13
          fjz3             = faction(j3+8)-tz13
          rinvsq21         = rinv21*rinv21
          krsq             = krf*rsq21
          vcoul            = qqOH*(rinv21+krsq-crf)
          fs21             = (qqOH*(rinv21-two*krsq))*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq22         = rinv22*rinv22
          krsq             = krf*rsq22
          vcoul            = qqHH*(rinv22+krsq-crf)
          fs22             = (qqHH*(rinv22-two*krsq))*rinvsq22
          vctot            = vctot + vcoul
          tx22             = dx22*fs22
          ty22             = dy22*fs22
          tz22             = dz22*fs22
          fix2             = fix2 + tx22
          fiy2             = fiy2 + ty22
          fiz2             = fiz2 + tz22
          fjx2             = fjx2-tx22
          fjy2             = fjy2-ty22
          fjz2             = fjz2-tz22
          rinvsq23         = rinv23*rinv23
          krsq             = krf*rsq23
          vcoul            = qqHH*(rinv23+krsq-crf)
          fs23             = (qqHH*(rinv23-two*krsq))*rinvsq23
          vctot            = vctot + vcoul
          tx23             = dx23*fs23
          ty23             = dy23*fs23
          tz23             = dz23*fs23
          fix2             = fix2 + tx23
          fiy2             = fiy2 + ty23
          fiz2             = fiz2 + tz23
          fjx3             = fjx3-tx23
          fjy3             = fjy3-ty23
          fjz3             = fjz3-tz23
          rinvsq31         = rinv31*rinv31
          krsq             = krf*rsq31
          vcoul            = qqOH*(rinv31+krsq-crf)
          fs31             = (qqOH*(rinv31-two*krsq))*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
          rinvsq32         = rinv32*rinv32
          krsq             = krf*rsq32
          vcoul            = qqHH*(rinv32+krsq-crf)
          fs32             = (qqHH*(rinv32-two*krsq))*rinvsq32
          vctot            = vctot + vcoul
          tx32             = dx32*fs32
          ty32             = dy32*fs32
          tz32             = dz32*fs32
          fix3             = fix3 + tx32
          fiy3             = fiy3 + ty32
          fiz3             = fiz3 + tz32
          faction(j3+3)    = fjx2-tx32
          faction(j3+4)    = fjy2-ty32
          faction(j3+5)    = fjz2-tz32
          rinvsq33         = rinv33*rinv33
          krsq             = krf*rsq33
          vcoul            = qqHH*(rinv33+krsq-crf)
          fs33             = (qqHH*(rinv33-two*krsq))*rinvsq33
          vctot            = vctot + vcoul
          tx33             = dx33*fs33
          ty33             = dy33*fs33
          tz33             = dz33*fs33
          fix3             = fix3 + tx33
          fiy3             = fiy3 + ty33
          fiz3             = fiz3 + tz33
          faction(j3+6)    = fjx3-tx33
          faction(j3+7)    = fjy3-ty33
          faction(j3+8)    = fjz3-tz33
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2200
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Buckingham
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2200(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     krsq
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      real*4     br
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        ntiA             = 3*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          tjA              = ntiA+3*type(jnr)+1
          vnb6             = rinvsix*nbfp(tjA)
          br               = r11*nbfp(tjA+2)
          vnbexp           = exp(-br)*nbfp(tjA+1)
          vnbtot           = vnbtot + vnbexp-vnb6
          qq               = iqA*charge(jnr)
          krsq             = krf*rsq11
          vcoul            = qq*(rinv11+krsq-crf)
          fs11             = 
     &       (br*vnbexp-six*vnb6+qq*(rinv11-two*krsq))*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2210
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Buckingham
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2210(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      real*4     krsq
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      real*4     br
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+3*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            br               = r11*nbfp(tjA+2)
            vnbexp           = exp(-br)*nbfp(tjA+1)
            vnbtot           = vnbtot + vnbexp-vnb6
            qq               = iqA*charge(jnr)
            krsq             = krf*rsq11
            vcoul            = qq*(rinv11+krsq-crf)
            fs11             = 
     &         (br*vnbexp-six*vnb6+qq*(rinv11-two*krsq))*rinvsq11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nsvdwc+1,nscoul
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            rinvsq11         = rinv11*rinv11
            qq               = iqA*charge(jnr)
            krsq             = krf*rsq11
            vcoul            = qq*(rinv11+krsq-crf)
            fs11             = (qq*(rinv11-two*krsq))*rinvsq11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+3*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            br               = r11*nbfp(tjA+2)
            vnbexp           = exp(-br)*nbfp(tjA+1)
            vnbtot           = vnbtot + vnbexp-vnb6
            fs11             = (br*vnbexp-six*vnb6)*rinvsq11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2220
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Buckingham
C    Solvent opt: Water (3 atoms) - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2220(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     krsq
      real*4     qO
      real*4     qH
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      real*4     br
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     rsq11
      real*4     rsq21
      real*4     rsq31
      real*4     rinv11
      real*4     rinv21
      real*4     rinv31
      real*4     rinvsq11
      real*4     rinvsq21
      real*4     rinvsq31
      real*4     r11
      real*4     fs11
      real*4     fs21
      real*4     fs31
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qO               = qO*facel
      qH               = qH*facel
      ntiA             = 3*ntype*type(ii)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          tjA              = ntiA+3*type(jnr)+1
          vnb6             = rinvsix*nbfp(tjA)
          br               = r11*nbfp(tjA+2)
          vnbexp           = exp(-br)*nbfp(tjA+1)
          vnbtot           = vnbtot + vnbexp-vnb6
          qq               = qO*charge(jnr)
          krsq             = krf*rsq11
          vcoul            = qq*(rinv11+krsq-crf)
          fs11             = 
     &       (br*vnbexp-six*vnb6+qq*(rinv11-two*krsq))*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq21         = rinv21*rinv21
          qq               = qH*charge(jnr)
          krsq             = krf*rsq21
          vcoul            = qq*(rinv21+krsq-crf)
          fs21             = (qq*(rinv21-two*krsq))*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq31         = rinv31*rinv31
          qq               = qH*charge(jnr)
          krsq             = krf*rsq31
          vcoul            = qq*(rinv31+krsq-crf)
          fs31             = (qq*(rinv31-two*krsq))*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2230
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Buckingham
C    Solvent opt: Water (3 atoms) - water (3 atoms)
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2230(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      real*4     krsq
      real*4     qO
      real*4     qH
      real*4     qqOO
      real*4     qqOH
      real*4     qqHH
      real*4     rinvsix
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     vctot
      real*4     vcoul
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      real*4     br
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     jx2
      real*4     jy2
      real*4     jz2
      real*4     jx3
      real*4     jy3
      real*4     jz3
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx12
      real*4     dy12
      real*4     dz12
      real*4     dx13
      real*4     dy13
      real*4     dz13
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx22
      real*4     dy22
      real*4     dz22
      real*4     dx23
      real*4     dy23
      real*4     dz23
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     dx32
      real*4     dy32
      real*4     dz32
      real*4     dx33
      real*4     dy33
      real*4     dz33
      real*4     rsq11
      real*4     rsq12
      real*4     rsq13
      real*4     rsq21
      real*4     rsq22
      real*4     rsq23
      real*4     rsq31
      real*4     rsq32
      real*4     rsq33
      real*4     rinv11
      real*4     rinv12
      real*4     rinv13
      real*4     rinv21
      real*4     rinv22
      real*4     rinv23
      real*4     rinv31
      real*4     rinv32
      real*4     rinv33
      real*4     rinvsq11
      real*4     rinvsq12
      real*4     rinvsq13
      real*4     rinvsq21
      real*4     rinvsq22
      real*4     rinvsq23
      real*4     rinvsq31
      real*4     rinvsq32
      real*4     rinvsq33
      real*4     r11
      real*4     fs11
      real*4     fs12
      real*4     fs13
      real*4     fs21
      real*4     fs22
      real*4     fs23
      real*4     fs31
      real*4     fs32
      real*4     fs33
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx12
      real*4     ty12
      real*4     tz12
      real*4     tx13
      real*4     ty13
      real*4     tz13
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx22
      real*4     ty22
      real*4     tz22
      real*4     tx23
      real*4     ty23
      real*4     tz23
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     tx32
      real*4     ty32
      real*4     tz32
      real*4     tx33
      real*4     ty33
      real*4     tz33
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      real*4     fjx2
      real*4     fjy2
      real*4     fjz2
      real*4     fjx3
      real*4     fjy3
      real*4     fjz3
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qqOO             = facel*qO*qO
      qqOH             = facel*qO*qH
      qqHH             = facel*qH*qH
      ntiA             = 3*ntype*type(ii)
      tjA              = ntiA+3*type(ii)+1
      c6               = nbfp(tjA)
      cexp1            = nbfp(tjA+1)
      cexp2            = nbfp(tjA+2)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          jx2              = pos(j3+3)
          jy2              = pos(j3+4)
          jz2              = pos(j3+5)
          jx3              = pos(j3+6)
          jy3              = pos(j3+7)
          jz3              = pos(j3+8)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx12             = ix1 - jx2
          dy12             = iy1 - jy2
          dz12             = iz1 - jz2
          rsq12            = dx12*dx12+dy12*dy12+dz12*dz12
          dx13             = ix1 - jx3
          dy13             = iy1 - jy3
          dz13             = iz1 - jz3
          rsq13            = dx13*dx13+dy13*dy13+dz13*dz13
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx22             = ix2 - jx2
          dy22             = iy2 - jy2
          dz22             = iz2 - jz2
          rsq22            = dx22*dx22+dy22*dy22+dz22*dz22
          dx23             = ix2 - jx3
          dy23             = iy2 - jy3
          dz23             = iz2 - jz3
          rsq23            = dx23*dx23+dy23*dy23+dz23*dz23
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          dx32             = ix3 - jx2
          dy32             = iy3 - jy2
          dz32             = iz3 - jz2
          rsq32            = dx32*dx32+dy32*dy32+dz32*dz32
          dx33             = ix3 - jx3
          dy33             = iy3 - jy3
          dz33             = iz3 - jz3
          rsq33            = dx33*dx33+dy33*dy33+dz33*dz33
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinv12           = 1.0/sqrt(rsq12)
          rinv22           = 1.0/sqrt(rsq22)
          rinv32           = 1.0/sqrt(rsq32)
          rinv13           = 1.0/sqrt(rsq13)
          rinv23           = 1.0/sqrt(rsq23)
          rinv33           = 1.0/sqrt(rsq33)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          vnb6             = c6*rinvsix
          br               = cexp2*r11
          vnbexp           = cexp1*exp(-br)
          vnbtot           = vnbtot + vnbexp-vnb6
          krsq             = krf*rsq11
          vcoul            = qqOO*(rinv11+krsq-crf)
          fs11             = 
     &       (br*vnbexp-six*vnb6+qqOO*(rinv11-two*krsq))*rinvsq11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq12         = rinv12*rinv12
          krsq             = krf*rsq12
          vcoul            = qqOH*(rinv12+krsq-crf)
          fs12             = (qqOH*(rinv12-two*krsq))*rinvsq12
          vctot            = vctot + vcoul
          tx12             = dx12*fs12
          ty12             = dy12*fs12
          tz12             = dz12*fs12
          fix1             = fix1 + tx12
          fiy1             = fiy1 + ty12
          fiz1             = fiz1 + tz12
          fjx2             = faction(j3+3)-tx12
          fjy2             = faction(j3+4)-ty12
          fjz2             = faction(j3+5)-tz12
          rinvsq13         = rinv13*rinv13
          krsq             = krf*rsq13
          vcoul            = qqOH*(rinv13+krsq-crf)
          fs13             = (qqOH*(rinv13-two*krsq))*rinvsq13
          vctot            = vctot + vcoul
          tx13             = dx13*fs13
          ty13             = dy13*fs13
          tz13             = dz13*fs13
          fix1             = fix1 + tx13
          fiy1             = fiy1 + ty13
          fiz1             = fiz1 + tz13
          fjx3             = faction(j3+6)-tx13
          fjy3             = faction(j3+7)-ty13
          fjz3             = faction(j3+8)-tz13
          rinvsq21         = rinv21*rinv21
          krsq             = krf*rsq21
          vcoul            = qqOH*(rinv21+krsq-crf)
          fs21             = (qqOH*(rinv21-two*krsq))*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq22         = rinv22*rinv22
          krsq             = krf*rsq22
          vcoul            = qqHH*(rinv22+krsq-crf)
          fs22             = (qqHH*(rinv22-two*krsq))*rinvsq22
          vctot            = vctot + vcoul
          tx22             = dx22*fs22
          ty22             = dy22*fs22
          tz22             = dz22*fs22
          fix2             = fix2 + tx22
          fiy2             = fiy2 + ty22
          fiz2             = fiz2 + tz22
          fjx2             = fjx2-tx22
          fjy2             = fjy2-ty22
          fjz2             = fjz2-tz22
          rinvsq23         = rinv23*rinv23
          krsq             = krf*rsq23
          vcoul            = qqHH*(rinv23+krsq-crf)
          fs23             = (qqHH*(rinv23-two*krsq))*rinvsq23
          vctot            = vctot + vcoul
          tx23             = dx23*fs23
          ty23             = dy23*fs23
          tz23             = dz23*fs23
          fix2             = fix2 + tx23
          fiy2             = fiy2 + ty23
          fiz2             = fiz2 + tz23
          fjx3             = fjx3-tx23
          fjy3             = fjy3-ty23
          fjz3             = fjz3-tz23
          rinvsq31         = rinv31*rinv31
          krsq             = krf*rsq31
          vcoul            = qqOH*(rinv31+krsq-crf)
          fs31             = (qqOH*(rinv31-two*krsq))*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
          rinvsq32         = rinv32*rinv32
          krsq             = krf*rsq32
          vcoul            = qqHH*(rinv32+krsq-crf)
          fs32             = (qqHH*(rinv32-two*krsq))*rinvsq32
          vctot            = vctot + vcoul
          tx32             = dx32*fs32
          ty32             = dy32*fs32
          tz32             = dz32*fs32
          fix3             = fix3 + tx32
          fiy3             = fiy3 + ty32
          fiz3             = fiz3 + tz32
          faction(j3+3)    = fjx2-tx32
          faction(j3+4)    = fjy2-ty32
          faction(j3+5)    = fjz2-tz32
          rinvsq33         = rinv33*rinv33
          krsq             = krf*rsq33
          vcoul            = qqHH*(rinv33+krsq-crf)
          fs33             = (qqHH*(rinv33-two*krsq))*rinvsq33
          vctot            = vctot + vcoul
          tx33             = dx33*fs33
          ty33             = dy33*fs33
          tz33             = dz33*fs33
          fix3             = fix3 + tx33
          fiy3             = fiy3 + ty33
          fiz3             = fiz3 + tz33
          faction(j3+6)    = fjx3-tx33
          faction(j3+7)    = fjy3-ty33
          faction(j3+8)    = fjz3-tz33
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2300
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Tabulated
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2300(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     krsq
      real*4     qq
      real*4     c6
      real*4     c12
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        ntiA             = 2*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          tjA              = ntiA+2*type(jnr)+1
          c6               = nbfp(tjA)
          c12              = nbfp(tjA+1)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb12            = c12*VV
          fijR             = c12*FF
          vnbtot           = vnbtot + vnb6 + vnb12
          qq               = iqA*charge(jnr)
          krsq             = krf*rsq11
          vcoul            = qq*(rinv11+krsq-crf)
          fs11             = 
     &       ((qq*(rinv11-two*krsq))*rinv11-((fijD+fijR)*tabscale))
     &  *rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2310
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Tabulated
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2310(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     krsq
      real*4     qq
      real*4     c6
      real*4     c12
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            tjA              = ntiA+2*type(jnr)+1
            c6               = nbfp(tjA)
            c12              = nbfp(tjA+1)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb12            = c12*VV
            fijR             = c12*FF
            vnbtot           = vnbtot + vnb6 + vnb12
            qq               = iqA*charge(jnr)
            krsq             = krf*rsq11
            vcoul            = qq*(rinv11+krsq-crf)
            fs11             = 
     &         ((qq*(rinv11-two*krsq))*rinv11-((fijD+fijR)
     &  *tabscale))*rinv11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nsvdwc+1,nscoul
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            rinvsq11         = rinv11*rinv11
            qq               = iqA*charge(jnr)
            krsq             = krf*rsq11
            vcoul            = qq*(rinv11+krsq-crf)
            fs11             = (qq*(rinv11-two*krsq))*rinvsq11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            tjA              = ntiA+2*type(jnr)+1
            c6               = nbfp(tjA)
            c12              = nbfp(tjA+1)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb12            = c12*VV
            fijR             = c12*FF
            vnbtot           = vnbtot + vnb6 + vnb12
            fs11             = -((fijD+fijR)*tabscale)*rinv11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2320
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Tabulated
C    Solvent opt: Water (3 atoms) - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2320(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     krsq
      real*4     qO
      real*4     qH
      real*4     qq
      real*4     c6
      real*4     c12
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     rsq11
      real*4     rsq21
      real*4     rsq31
      real*4     rinv11
      real*4     rinv21
      real*4     rinv31
      real*4     rinvsq11
      real*4     rinvsq21
      real*4     rinvsq31
      real*4     r11
      real*4     fs11
      real*4     fs21
      real*4     fs31
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qO               = qO*facel
      qH               = qH*facel
      ntiA             = 2*ntype*type(ii)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          tjA              = ntiA+2*type(jnr)+1
          c6               = nbfp(tjA)
          c12              = nbfp(tjA+1)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb12            = c12*VV
          fijR             = c12*FF
          vnbtot           = vnbtot + vnb6 + vnb12
          qq               = qO*charge(jnr)
          krsq             = krf*rsq11
          vcoul            = qq*(rinv11+krsq-crf)
          fs11             = 
     &       ((qq*(rinv11-two*krsq))*rinv11-((fijD+fijR)*tabscale))
     &  *rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq21         = rinv21*rinv21
          qq               = qH*charge(jnr)
          krsq             = krf*rsq21
          vcoul            = qq*(rinv21+krsq-crf)
          fs21             = (qq*(rinv21-two*krsq))*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq31         = rinv31*rinv31
          qq               = qH*charge(jnr)
          krsq             = krf*rsq31
          vcoul            = qq*(rinv31+krsq-crf)
          fs31             = (qq*(rinv31-two*krsq))*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2330
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Tabulated
C    Solvent opt: Water (3 atoms) - water (3 atoms)
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2330(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     krsq
      real*4     qO
      real*4     qH
      real*4     qqOO
      real*4     qqOH
      real*4     qqHH
      real*4     c6
      real*4     c12
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     jx2
      real*4     jy2
      real*4     jz2
      real*4     jx3
      real*4     jy3
      real*4     jz3
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx12
      real*4     dy12
      real*4     dz12
      real*4     dx13
      real*4     dy13
      real*4     dz13
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx22
      real*4     dy22
      real*4     dz22
      real*4     dx23
      real*4     dy23
      real*4     dz23
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     dx32
      real*4     dy32
      real*4     dz32
      real*4     dx33
      real*4     dy33
      real*4     dz33
      real*4     rsq11
      real*4     rsq12
      real*4     rsq13
      real*4     rsq21
      real*4     rsq22
      real*4     rsq23
      real*4     rsq31
      real*4     rsq32
      real*4     rsq33
      real*4     rinv11
      real*4     rinv12
      real*4     rinv13
      real*4     rinv21
      real*4     rinv22
      real*4     rinv23
      real*4     rinv31
      real*4     rinv32
      real*4     rinv33
      real*4     rinvsq11
      real*4     rinvsq12
      real*4     rinvsq13
      real*4     rinvsq21
      real*4     rinvsq22
      real*4     rinvsq23
      real*4     rinvsq31
      real*4     rinvsq32
      real*4     rinvsq33
      real*4     r11
      real*4     fs11
      real*4     fs12
      real*4     fs13
      real*4     fs21
      real*4     fs22
      real*4     fs23
      real*4     fs31
      real*4     fs32
      real*4     fs33
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx12
      real*4     ty12
      real*4     tz12
      real*4     tx13
      real*4     ty13
      real*4     tz13
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx22
      real*4     ty22
      real*4     tz22
      real*4     tx23
      real*4     ty23
      real*4     tz23
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     tx32
      real*4     ty32
      real*4     tz32
      real*4     tx33
      real*4     ty33
      real*4     tz33
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      real*4     fjx2
      real*4     fjy2
      real*4     fjz2
      real*4     fjx3
      real*4     fjy3
      real*4     fjz3
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qqOO             = facel*qO*qO
      qqOH             = facel*qO*qH
      qqHH             = facel*qH*qH
      ntiA             = 2*ntype*type(ii)
      tjA              = ntiA+2*type(ii)+1
      c6               = nbfp(tjA)
      c12              = nbfp(tjA+1)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          jx2              = pos(j3+3)
          jy2              = pos(j3+4)
          jz2              = pos(j3+5)
          jx3              = pos(j3+6)
          jy3              = pos(j3+7)
          jz3              = pos(j3+8)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx12             = ix1 - jx2
          dy12             = iy1 - jy2
          dz12             = iz1 - jz2
          rsq12            = dx12*dx12+dy12*dy12+dz12*dz12
          dx13             = ix1 - jx3
          dy13             = iy1 - jy3
          dz13             = iz1 - jz3
          rsq13            = dx13*dx13+dy13*dy13+dz13*dz13
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx22             = ix2 - jx2
          dy22             = iy2 - jy2
          dz22             = iz2 - jz2
          rsq22            = dx22*dx22+dy22*dy22+dz22*dz22
          dx23             = ix2 - jx3
          dy23             = iy2 - jy3
          dz23             = iz2 - jz3
          rsq23            = dx23*dx23+dy23*dy23+dz23*dz23
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          dx32             = ix3 - jx2
          dy32             = iy3 - jy2
          dz32             = iz3 - jz2
          rsq32            = dx32*dx32+dy32*dy32+dz32*dz32
          dx33             = ix3 - jx3
          dy33             = iy3 - jy3
          dz33             = iz3 - jz3
          rsq33            = dx33*dx33+dy33*dy33+dz33*dz33
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinv12           = 1.0/sqrt(rsq12)
          rinv22           = 1.0/sqrt(rsq22)
          rinv32           = 1.0/sqrt(rsq32)
          rinv13           = 1.0/sqrt(rsq13)
          rinv23           = 1.0/sqrt(rsq23)
          rinv33           = 1.0/sqrt(rsq33)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb12            = c12*VV
          fijR             = c12*FF
          vnbtot           = vnbtot + vnb6 + vnb12
          krsq             = krf*rsq11
          vcoul            = qqOO*(rinv11+krsq-crf)
          fs11             = 
     &       ((qqOO*(rinv11-two*krsq))*rinv11-((fijD+fijR)*tabscale))
     &  *rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq12         = rinv12*rinv12
          krsq             = krf*rsq12
          vcoul            = qqOH*(rinv12+krsq-crf)
          fs12             = (qqOH*(rinv12-two*krsq))*rinvsq12
          vctot            = vctot + vcoul
          tx12             = dx12*fs12
          ty12             = dy12*fs12
          tz12             = dz12*fs12
          fix1             = fix1 + tx12
          fiy1             = fiy1 + ty12
          fiz1             = fiz1 + tz12
          fjx2             = faction(j3+3)-tx12
          fjy2             = faction(j3+4)-ty12
          fjz2             = faction(j3+5)-tz12
          rinvsq13         = rinv13*rinv13
          krsq             = krf*rsq13
          vcoul            = qqOH*(rinv13+krsq-crf)
          fs13             = (qqOH*(rinv13-two*krsq))*rinvsq13
          vctot            = vctot + vcoul
          tx13             = dx13*fs13
          ty13             = dy13*fs13
          tz13             = dz13*fs13
          fix1             = fix1 + tx13
          fiy1             = fiy1 + ty13
          fiz1             = fiz1 + tz13
          fjx3             = faction(j3+6)-tx13
          fjy3             = faction(j3+7)-ty13
          fjz3             = faction(j3+8)-tz13
          rinvsq21         = rinv21*rinv21
          krsq             = krf*rsq21
          vcoul            = qqOH*(rinv21+krsq-crf)
          fs21             = (qqOH*(rinv21-two*krsq))*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq22         = rinv22*rinv22
          krsq             = krf*rsq22
          vcoul            = qqHH*(rinv22+krsq-crf)
          fs22             = (qqHH*(rinv22-two*krsq))*rinvsq22
          vctot            = vctot + vcoul
          tx22             = dx22*fs22
          ty22             = dy22*fs22
          tz22             = dz22*fs22
          fix2             = fix2 + tx22
          fiy2             = fiy2 + ty22
          fiz2             = fiz2 + tz22
          fjx2             = fjx2-tx22
          fjy2             = fjy2-ty22
          fjz2             = fjz2-tz22
          rinvsq23         = rinv23*rinv23
          krsq             = krf*rsq23
          vcoul            = qqHH*(rinv23+krsq-crf)
          fs23             = (qqHH*(rinv23-two*krsq))*rinvsq23
          vctot            = vctot + vcoul
          tx23             = dx23*fs23
          ty23             = dy23*fs23
          tz23             = dz23*fs23
          fix2             = fix2 + tx23
          fiy2             = fiy2 + ty23
          fiz2             = fiz2 + tz23
          fjx3             = fjx3-tx23
          fjy3             = fjy3-ty23
          fjz3             = fjz3-tz23
          rinvsq31         = rinv31*rinv31
          krsq             = krf*rsq31
          vcoul            = qqOH*(rinv31+krsq-crf)
          fs31             = (qqOH*(rinv31-two*krsq))*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
          rinvsq32         = rinv32*rinv32
          krsq             = krf*rsq32
          vcoul            = qqHH*(rinv32+krsq-crf)
          fs32             = (qqHH*(rinv32-two*krsq))*rinvsq32
          vctot            = vctot + vcoul
          tx32             = dx32*fs32
          ty32             = dy32*fs32
          tz32             = dz32*fs32
          fix3             = fix3 + tx32
          fiy3             = fiy3 + ty32
          fiz3             = fiz3 + tz32
          faction(j3+3)    = fjx2-tx32
          faction(j3+4)    = fjy2-ty32
          faction(j3+5)    = fjz2-tz32
          rinvsq33         = rinv33*rinv33
          krsq             = krf*rsq33
          vcoul            = qqHH*(rinv33+krsq-crf)
          fs33             = (qqHH*(rinv33-two*krsq))*rinvsq33
          vctot            = vctot + vcoul
          tx33             = dx33*fs33
          ty33             = dy33*fs33
          tz33             = dz33*fs33
          fix3             = fix3 + tx33
          fiy3             = fiy3 + ty33
          fiz3             = fiz3 + tz33
          faction(j3+6)    = fjx3-tx33
          faction(j3+7)    = fjy3-ty33
          faction(j3+8)    = fjz3-tz33
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2400
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2400(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     krsq
      real*4     qq
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        ntiA             = 3*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          tjA              = ntiA+3*type(jnr)+1
          c6               = nbfp(tjA)
          cexp1            = nbfp(tjA+1)
          cexp2            = nbfp(tjA+2)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          rt               = cexp2*r11*exptabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnbexp           = cexp1*VV
          fijR             = cexp1*cexp2*FF
          vnbtot           = vnbtot + vnb6 + vnbexp
          qq               = iqA*charge(jnr)
          krsq             = krf*rsq11
          vcoul            = qq*(rinv11+krsq-crf)
          fs11             = 
     &       ((qq*(rinv11-two*krsq))*rinv11-((fijD)*tabscale+(fijR)
     &  *exptabscale))*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2410
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2410(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     krsq
      real*4     qq
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            tjA              = ntiA+3*type(jnr)+1
            c6               = nbfp(tjA)
            cexp1            = nbfp(tjA+1)
            cexp2            = nbfp(tjA+2)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            rt               = cexp2*r11*exptabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnbexp           = cexp1*VV
            fijR             = cexp1*cexp2*FF
            vnbtot           = vnbtot + vnb6 + vnbexp
            qq               = iqA*charge(jnr)
            krsq             = krf*rsq11
            vcoul            = qq*(rinv11+krsq-crf)
            fs11             = 
     &         ((qq*(rinv11-two*krsq))*rinv11-((fijD)*tabscale
     &  +(fijR)*exptabscale))*rinv11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nsvdwc+1,nscoul
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            rinvsq11         = rinv11*rinv11
            qq               = iqA*charge(jnr)
            krsq             = krf*rsq11
            vcoul            = qq*(rinv11+krsq-crf)
            fs11             = (qq*(rinv11-two*krsq))*rinvsq11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            tjA              = ntiA+3*type(jnr)+1
            c6               = nbfp(tjA)
            cexp1            = nbfp(tjA+1)
            cexp2            = nbfp(tjA+2)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            rt               = cexp2*r11*exptabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 8*n0+1
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnbexp           = cexp1*VV
            fijR             = cexp1*cexp2*FF
            vnbtot           = vnbtot + vnb6 + vnbexp
            fs11             = 
     &         -((fijD)*tabscale+(fijR)*exptabscale)*rinv11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2420
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: Water (3 atoms) - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2420(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     krsq
      real*4     qO
      real*4     qH
      real*4     qq
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     rsq11
      real*4     rsq21
      real*4     rsq31
      real*4     rinv11
      real*4     rinv21
      real*4     rinv31
      real*4     rinvsq11
      real*4     rinvsq21
      real*4     rinvsq31
      real*4     r11
      real*4     fs11
      real*4     fs21
      real*4     fs31
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qO               = qO*facel
      qH               = qH*facel
      ntiA             = 3*ntype*type(ii)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          tjA              = ntiA+3*type(jnr)+1
          c6               = nbfp(tjA)
          cexp1            = nbfp(tjA+1)
          cexp2            = nbfp(tjA+2)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          rt               = cexp2*r11*exptabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnbexp           = cexp1*VV
          fijR             = cexp1*cexp2*FF
          vnbtot           = vnbtot + vnb6 + vnbexp
          qq               = qO*charge(jnr)
          krsq             = krf*rsq11
          vcoul            = qq*(rinv11+krsq-crf)
          fs11             = 
     &       ((qq*(rinv11-two*krsq))*rinv11-((fijD)*tabscale+(fijR)
     &  *exptabscale))*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq21         = rinv21*rinv21
          qq               = qH*charge(jnr)
          krsq             = krf*rsq21
          vcoul            = qq*(rinv21+krsq-crf)
          fs21             = (qq*(rinv21-two*krsq))*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq31         = rinv31*rinv31
          qq               = qH*charge(jnr)
          krsq             = krf*rsq31
          vcoul            = qq*(rinv31+krsq-crf)
          fs31             = (qq*(rinv31-two*krsq))*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl2430
C    Forces:      Calculated
C    Coulomb:     Reaction field
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: Water (3 atoms) - water (3 atoms)
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl2430(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  krf,
     &  crf,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     krf
      real*4     crf
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     krsq
      real*4     qO
      real*4     qH
      real*4     qqOO
      real*4     qqOH
      real*4     qqHH
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     jx2
      real*4     jy2
      real*4     jz2
      real*4     jx3
      real*4     jy3
      real*4     jz3
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx12
      real*4     dy12
      real*4     dz12
      real*4     dx13
      real*4     dy13
      real*4     dz13
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx22
      real*4     dy22
      real*4     dz22
      real*4     dx23
      real*4     dy23
      real*4     dz23
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     dx32
      real*4     dy32
      real*4     dz32
      real*4     dx33
      real*4     dy33
      real*4     dz33
      real*4     rsq11
      real*4     rsq12
      real*4     rsq13
      real*4     rsq21
      real*4     rsq22
      real*4     rsq23
      real*4     rsq31
      real*4     rsq32
      real*4     rsq33
      real*4     rinv11
      real*4     rinv12
      real*4     rinv13
      real*4     rinv21
      real*4     rinv22
      real*4     rinv23
      real*4     rinv31
      real*4     rinv32
      real*4     rinv33
      real*4     rinvsq11
      real*4     rinvsq12
      real*4     rinvsq13
      real*4     rinvsq21
      real*4     rinvsq22
      real*4     rinvsq23
      real*4     rinvsq31
      real*4     rinvsq32
      real*4     rinvsq33
      real*4     r11
      real*4     fs11
      real*4     fs12
      real*4     fs13
      real*4     fs21
      real*4     fs22
      real*4     fs23
      real*4     fs31
      real*4     fs32
      real*4     fs33
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx12
      real*4     ty12
      real*4     tz12
      real*4     tx13
      real*4     ty13
      real*4     tz13
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx22
      real*4     ty22
      real*4     tz22
      real*4     tx23
      real*4     ty23
      real*4     tz23
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     tx32
      real*4     ty32
      real*4     tz32
      real*4     tx33
      real*4     ty33
      real*4     tz33
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      real*4     fjx2
      real*4     fjy2
      real*4     fjz2
      real*4     fjx3
      real*4     fjy3
      real*4     fjz3
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qqOO             = facel*qO*qO
      qqOH             = facel*qO*qH
      qqHH             = facel*qH*qH
      ntiA             = 3*ntype*type(ii)
      tjA              = ntiA+3*type(ii)+1
      c6               = nbfp(tjA)
      cexp1            = nbfp(tjA+1)
      cexp2            = nbfp(tjA+2)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          jx2              = pos(j3+3)
          jy2              = pos(j3+4)
          jz2              = pos(j3+5)
          jx3              = pos(j3+6)
          jy3              = pos(j3+7)
          jz3              = pos(j3+8)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx12             = ix1 - jx2
          dy12             = iy1 - jy2
          dz12             = iz1 - jz2
          rsq12            = dx12*dx12+dy12*dy12+dz12*dz12
          dx13             = ix1 - jx3
          dy13             = iy1 - jy3
          dz13             = iz1 - jz3
          rsq13            = dx13*dx13+dy13*dy13+dz13*dz13
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx22             = ix2 - jx2
          dy22             = iy2 - jy2
          dz22             = iz2 - jz2
          rsq22            = dx22*dx22+dy22*dy22+dz22*dz22
          dx23             = ix2 - jx3
          dy23             = iy2 - jy3
          dz23             = iz2 - jz3
          rsq23            = dx23*dx23+dy23*dy23+dz23*dz23
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          dx32             = ix3 - jx2
          dy32             = iy3 - jy2
          dz32             = iz3 - jz2
          rsq32            = dx32*dx32+dy32*dy32+dz32*dz32
          dx33             = ix3 - jx3
          dy33             = iy3 - jy3
          dz33             = iz3 - jz3
          rsq33            = dx33*dx33+dy33*dy33+dz33*dz33
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinv12           = 1.0/sqrt(rsq12)
          rinv22           = 1.0/sqrt(rsq22)
          rinv32           = 1.0/sqrt(rsq32)
          rinv13           = 1.0/sqrt(rsq13)
          rinv23           = 1.0/sqrt(rsq23)
          rinv33           = 1.0/sqrt(rsq33)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          rt               = cexp2*r11*exptabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 8*n0+1
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnbexp           = cexp1*VV
          fijR             = cexp1*cexp2*FF
          vnbtot           = vnbtot + vnb6 + vnbexp
          krsq             = krf*rsq11
          vcoul            = qqOO*(rinv11+krsq-crf)
          fs11             = 
     &       ((qqOO*(rinv11-two*krsq))*rinv11-((fijD)*tabscale+(fijR)
     &  *exptabscale))*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          rinvsq12         = rinv12*rinv12
          krsq             = krf*rsq12
          vcoul            = qqOH*(rinv12+krsq-crf)
          fs12             = (qqOH*(rinv12-two*krsq))*rinvsq12
          vctot            = vctot + vcoul
          tx12             = dx12*fs12
          ty12             = dy12*fs12
          tz12             = dz12*fs12
          fix1             = fix1 + tx12
          fiy1             = fiy1 + ty12
          fiz1             = fiz1 + tz12
          fjx2             = faction(j3+3)-tx12
          fjy2             = faction(j3+4)-ty12
          fjz2             = faction(j3+5)-tz12
          rinvsq13         = rinv13*rinv13
          krsq             = krf*rsq13
          vcoul            = qqOH*(rinv13+krsq-crf)
          fs13             = (qqOH*(rinv13-two*krsq))*rinvsq13
          vctot            = vctot + vcoul
          tx13             = dx13*fs13
          ty13             = dy13*fs13
          tz13             = dz13*fs13
          fix1             = fix1 + tx13
          fiy1             = fiy1 + ty13
          fiz1             = fiz1 + tz13
          fjx3             = faction(j3+6)-tx13
          fjy3             = faction(j3+7)-ty13
          fjz3             = faction(j3+8)-tz13
          rinvsq21         = rinv21*rinv21
          krsq             = krf*rsq21
          vcoul            = qqOH*(rinv21+krsq-crf)
          fs21             = (qqOH*(rinv21-two*krsq))*rinvsq21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          rinvsq22         = rinv22*rinv22
          krsq             = krf*rsq22
          vcoul            = qqHH*(rinv22+krsq-crf)
          fs22             = (qqHH*(rinv22-two*krsq))*rinvsq22
          vctot            = vctot + vcoul
          tx22             = dx22*fs22
          ty22             = dy22*fs22
          tz22             = dz22*fs22
          fix2             = fix2 + tx22
          fiy2             = fiy2 + ty22
          fiz2             = fiz2 + tz22
          fjx2             = fjx2-tx22
          fjy2             = fjy2-ty22
          fjz2             = fjz2-tz22
          rinvsq23         = rinv23*rinv23
          krsq             = krf*rsq23
          vcoul            = qqHH*(rinv23+krsq-crf)
          fs23             = (qqHH*(rinv23-two*krsq))*rinvsq23
          vctot            = vctot + vcoul
          tx23             = dx23*fs23
          ty23             = dy23*fs23
          tz23             = dz23*fs23
          fix2             = fix2 + tx23
          fiy2             = fiy2 + ty23
          fiz2             = fiz2 + tz23
          fjx3             = fjx3-tx23
          fjy3             = fjy3-ty23
          fjz3             = fjz3-tz23
          rinvsq31         = rinv31*rinv31
          krsq             = krf*rsq31
          vcoul            = qqOH*(rinv31+krsq-crf)
          fs31             = (qqOH*(rinv31-two*krsq))*rinvsq31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
          rinvsq32         = rinv32*rinv32
          krsq             = krf*rsq32
          vcoul            = qqHH*(rinv32+krsq-crf)
          fs32             = (qqHH*(rinv32-two*krsq))*rinvsq32
          vctot            = vctot + vcoul
          tx32             = dx32*fs32
          ty32             = dy32*fs32
          tz32             = dz32*fs32
          fix3             = fix3 + tx32
          fiy3             = fiy3 + ty32
          fiz3             = fiz3 + tz32
          faction(j3+3)    = fjx2-tx32
          faction(j3+4)    = fjy2-ty32
          faction(j3+5)    = fjz2-tz32
          rinvsq33         = rinv33*rinv33
          krsq             = krf*rsq33
          vcoul            = qqHH*(rinv33+krsq-crf)
          fs33             = (qqHH*(rinv33-two*krsq))*rinvsq33
          vctot            = vctot + vcoul
          tx33             = dx33*fs33
          ty33             = dy33*fs33
          tz33             = dz33*fs33
          fix3             = fix3 + tx33
          fiy3             = fiy3 + ty33
          fiz3             = fiz3 + tz33
          faction(j3+6)    = fjx3-tx33
          faction(j3+7)    = fjy3-ty33
          faction(j3+8)    = fjz3-tz33
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3000
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Not calculated
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3000(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qq
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          qq               = iqA*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs11             = -((fijC)*tabscale)*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3001
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Not calculated
C    Solvent opt: No
C    Free energy: Lambda (alpha=0)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3001(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  tabscale,
     &  VFtab,
     &  lambda,
     &  dvdlambda,
     &  chargeB)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     lambda
      real*4     dvdlambda
      real*4     chargeB(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qqA
      real*4     qqB
      real*4     qqq
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     dvdl
      real*4     L1
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     one
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      real*4     iqB
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (one  =  1.0000000000000000)
      parameter (two  =  2.0000000000000000)

      dvdl             = nul
      L1               = one - lambda

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        iqB              = facel*chargeB(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          qqA              = iqA*charge(jnr)
          qqB              = iqB*chargeB(jnr)
          qqq              = L1*qqA + lambda*qqB
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqq*VV
          fijC             = qqq*FF
          dvdl             = dvdl + (qqB - qqA)*VV
          fs11             = -((fijC)*tabscale)*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
      end do
      dvdlambda        = dvdlambda + dvdl
      return
      end






CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3010
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Not calculated
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3010(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  tabscale,
     &  VFtab,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qq
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nscoul
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 4*n0+1
            qq               = iqA*charge(jnr)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vcoul            = qq*VV
            fijC             = qq*FF
            fs11             = -((fijC)*tabscale)*rinv11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3020
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Not calculated
C    Solvent opt: Water (3 atoms) - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3020(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qO
      real*4     qH
      real*4     qq
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     rsq11
      real*4     rsq21
      real*4     rsq31
      real*4     rinv11
      real*4     rinv21
      real*4     rinv31
      real*4     r11
      real*4     r21
      real*4     r31
      real*4     fs11
      real*4     fs21
      real*4     fs31
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qO               = qO*facel
      qH               = qH*facel

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          qq               = qO*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs11             = -((fijC)*tabscale)*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          r21              = rsq21*rinv21
          rt               = r21*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          qq               = qH*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs21             = -((fijC)*tabscale)*rinv21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          r31              = rsq31*rinv31
          rt               = r31*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          qq               = qH*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs31             = -((fijC)*tabscale)*rinv31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3030
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Not calculated
C    Solvent opt: Water (3 atoms) - water (3 atoms)
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3030(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qO
      real*4     qH
      real*4     qqOO
      real*4     qqOH
      real*4     qqHH
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     jx2
      real*4     jy2
      real*4     jz2
      real*4     jx3
      real*4     jy3
      real*4     jz3
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx12
      real*4     dy12
      real*4     dz12
      real*4     dx13
      real*4     dy13
      real*4     dz13
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx22
      real*4     dy22
      real*4     dz22
      real*4     dx23
      real*4     dy23
      real*4     dz23
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     dx32
      real*4     dy32
      real*4     dz32
      real*4     dx33
      real*4     dy33
      real*4     dz33
      real*4     rsq11
      real*4     rsq12
      real*4     rsq13
      real*4     rsq21
      real*4     rsq22
      real*4     rsq23
      real*4     rsq31
      real*4     rsq32
      real*4     rsq33
      real*4     rinv11
      real*4     rinv12
      real*4     rinv13
      real*4     rinv21
      real*4     rinv22
      real*4     rinv23
      real*4     rinv31
      real*4     rinv32
      real*4     rinv33
      real*4     r11
      real*4     r12
      real*4     r13
      real*4     r21
      real*4     r22
      real*4     r23
      real*4     r31
      real*4     r32
      real*4     r33
      real*4     fs11
      real*4     fs12
      real*4     fs13
      real*4     fs21
      real*4     fs22
      real*4     fs23
      real*4     fs31
      real*4     fs32
      real*4     fs33
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx12
      real*4     ty12
      real*4     tz12
      real*4     tx13
      real*4     ty13
      real*4     tz13
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx22
      real*4     ty22
      real*4     tz22
      real*4     tx23
      real*4     ty23
      real*4     tz23
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     tx32
      real*4     ty32
      real*4     tz32
      real*4     tx33
      real*4     ty33
      real*4     tz33
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      real*4     fjx2
      real*4     fjy2
      real*4     fjz2
      real*4     fjx3
      real*4     fjy3
      real*4     fjz3
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qqOO             = facel*qO*qO
      qqOH             = facel*qO*qH
      qqHH             = facel*qH*qH

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          jx2              = pos(j3+3)
          jy2              = pos(j3+4)
          jz2              = pos(j3+5)
          jx3              = pos(j3+6)
          jy3              = pos(j3+7)
          jz3              = pos(j3+8)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx12             = ix1 - jx2
          dy12             = iy1 - jy2
          dz12             = iz1 - jz2
          rsq12            = dx12*dx12+dy12*dy12+dz12*dz12
          dx13             = ix1 - jx3
          dy13             = iy1 - jy3
          dz13             = iz1 - jz3
          rsq13            = dx13*dx13+dy13*dy13+dz13*dz13
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx22             = ix2 - jx2
          dy22             = iy2 - jy2
          dz22             = iz2 - jz2
          rsq22            = dx22*dx22+dy22*dy22+dz22*dz22
          dx23             = ix2 - jx3
          dy23             = iy2 - jy3
          dz23             = iz2 - jz3
          rsq23            = dx23*dx23+dy23*dy23+dz23*dz23
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          dx32             = ix3 - jx2
          dy32             = iy3 - jy2
          dz32             = iz3 - jz2
          rsq32            = dx32*dx32+dy32*dy32+dz32*dz32
          dx33             = ix3 - jx3
          dy33             = iy3 - jy3
          dz33             = iz3 - jz3
          rsq33            = dx33*dx33+dy33*dy33+dz33*dz33
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinv12           = 1.0/sqrt(rsq12)
          rinv22           = 1.0/sqrt(rsq22)
          rinv32           = 1.0/sqrt(rsq32)
          rinv13           = 1.0/sqrt(rsq13)
          rinv23           = 1.0/sqrt(rsq23)
          rinv33           = 1.0/sqrt(rsq33)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOO*VV
          fijC             = qqOO*FF
          fs11             = -((fijC)*tabscale)*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          r12              = rsq12*rinv12
          rt               = r12*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs12             = -((fijC)*tabscale)*rinv12
          vctot            = vctot + vcoul
          tx12             = dx12*fs12
          ty12             = dy12*fs12
          tz12             = dz12*fs12
          fix1             = fix1 + tx12
          fiy1             = fiy1 + ty12
          fiz1             = fiz1 + tz12
          fjx2             = faction(j3+3)-tx12
          fjy2             = faction(j3+4)-ty12
          fjz2             = faction(j3+5)-tz12
          r13              = rsq13*rinv13
          rt               = r13*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs13             = -((fijC)*tabscale)*rinv13
          vctot            = vctot + vcoul
          tx13             = dx13*fs13
          ty13             = dy13*fs13
          tz13             = dz13*fs13
          fix1             = fix1 + tx13
          fiy1             = fiy1 + ty13
          fiz1             = fiz1 + tz13
          fjx3             = faction(j3+6)-tx13
          fjy3             = faction(j3+7)-ty13
          fjz3             = faction(j3+8)-tz13
          r21              = rsq21*rinv21
          rt               = r21*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs21             = -((fijC)*tabscale)*rinv21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          r22              = rsq22*rinv22
          rt               = r22*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs22             = -((fijC)*tabscale)*rinv22
          vctot            = vctot + vcoul
          tx22             = dx22*fs22
          ty22             = dy22*fs22
          tz22             = dz22*fs22
          fix2             = fix2 + tx22
          fiy2             = fiy2 + ty22
          fiz2             = fiz2 + tz22
          fjx2             = fjx2-tx22
          fjy2             = fjy2-ty22
          fjz2             = fjz2-tz22
          r23              = rsq23*rinv23
          rt               = r23*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs23             = -((fijC)*tabscale)*rinv23
          vctot            = vctot + vcoul
          tx23             = dx23*fs23
          ty23             = dy23*fs23
          tz23             = dz23*fs23
          fix2             = fix2 + tx23
          fiy2             = fiy2 + ty23
          fiz2             = fiz2 + tz23
          fjx3             = fjx3-tx23
          fjy3             = fjy3-ty23
          fjz3             = fjz3-tz23
          r31              = rsq31*rinv31
          rt               = r31*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs31             = -((fijC)*tabscale)*rinv31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
          r32              = rsq32*rinv32
          rt               = r32*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs32             = -((fijC)*tabscale)*rinv32
          vctot            = vctot + vcoul
          tx32             = dx32*fs32
          ty32             = dy32*fs32
          tz32             = dz32*fs32
          fix3             = fix3 + tx32
          fiy3             = fiy3 + ty32
          fiz3             = fiz3 + tz32
          faction(j3+3)    = fjx2-tx32
          faction(j3+4)    = fjy2-ty32
          faction(j3+5)    = fjz2-tz32
          r33              = rsq33*rinv33
          rt               = r33*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs33             = -((fijC)*tabscale)*rinv33
          vctot            = vctot + vcoul
          tx33             = dx33*fs33
          ty33             = dy33*fs33
          tz33             = dz33*fs33
          fix3             = fix3 + tx33
          fiy3             = fiy3 + ty33
          fiz3             = fiz3 + tz33
          faction(j3+6)    = fjx3-tx33
          faction(j3+7)    = fjy3-ty33
          faction(j3+8)    = fjz3-tz33
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3100
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Lennard-Jones
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3100(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     twelve
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)
      parameter (twelve  =  12.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        ntiA             = 2*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          tjA              = ntiA+2*type(jnr)+1
          vnb6             = rinvsix*nbfp(tjA)
          vnb12            = rinvsix*rinvsix*nbfp(tjA+1)
          vnbtot           = vnbtot + vnb12-vnb6
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          qq               = iqA*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs11             = 
     &       ((twelve*vnb12-six*vnb6)*rinv11-((fijC)*tabscale))*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3110
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Lennard-Jones
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3110(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     twelve
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)
      parameter (twelve  =  12.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+2*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            vnb12            = rinvsix*rinvsix*nbfp(tjA+1)
            vnbtot           = vnbtot + vnb12-vnb6
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 4*n0+1
            qq               = iqA*charge(jnr)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vcoul            = qq*VV
            fijC             = qq*FF
            fs11             = 
     &         ((twelve*vnb12-six*vnb6)*rinv11-((fijC)*tabscale))
     &  *rinv11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nsvdwc+1,nscoul
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 4*n0+1
            qq               = iqA*charge(jnr)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vcoul            = qq*VV
            fijC             = qq*FF
            fs11             = -((fijC)*tabscale)*rinv11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinvsq11         = 1.0/(rsq11)
            r11              = rsq11*rinv11
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+2*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            vnb12            = rinvsix*rinvsix*nbfp(tjA+1)
            vnbtot           = vnbtot + vnb12-vnb6
            fs11             = (twelve*vnb12-six*vnb6)*rinvsq11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3120
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Lennard-Jones
C    Solvent opt: Water (3 atoms) - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3120(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qO
      real*4     qH
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     twelve
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     rsq11
      real*4     rsq21
      real*4     rsq31
      real*4     rinv11
      real*4     rinv21
      real*4     rinv31
      real*4     rinvsq11
      real*4     r11
      real*4     r21
      real*4     r31
      real*4     fs11
      real*4     fs21
      real*4     fs31
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)
      parameter (twelve  =  12.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qO               = qO*facel
      qH               = qH*facel
      ntiA             = 2*ntype*type(ii)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          tjA              = ntiA+2*type(jnr)+1
          vnb6             = rinvsix*nbfp(tjA)
          vnb12            = rinvsix*rinvsix*nbfp(tjA+1)
          vnbtot           = vnbtot + vnb12-vnb6
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          qq               = qO*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs11             = 
     &       ((twelve*vnb12-six*vnb6)*rinv11-((fijC)*tabscale))*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          r21              = rsq21*rinv21
          rt               = r21*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          qq               = qH*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs21             = -((fijC)*tabscale)*rinv21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          r31              = rsq31*rinv31
          rt               = r31*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          qq               = qH*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs31             = -((fijC)*tabscale)*rinv31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3130
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Lennard-Jones
C    Solvent opt: Water (3 atoms) - water (3 atoms)
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3130(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qO
      real*4     qH
      real*4     qqOO
      real*4     qqOH
      real*4     qqHH
      real*4     rinvsix
      real*4     c6
      real*4     c12
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     twelve
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     jx2
      real*4     jy2
      real*4     jz2
      real*4     jx3
      real*4     jy3
      real*4     jz3
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx12
      real*4     dy12
      real*4     dz12
      real*4     dx13
      real*4     dy13
      real*4     dz13
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx22
      real*4     dy22
      real*4     dz22
      real*4     dx23
      real*4     dy23
      real*4     dz23
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     dx32
      real*4     dy32
      real*4     dz32
      real*4     dx33
      real*4     dy33
      real*4     dz33
      real*4     rsq11
      real*4     rsq12
      real*4     rsq13
      real*4     rsq21
      real*4     rsq22
      real*4     rsq23
      real*4     rsq31
      real*4     rsq32
      real*4     rsq33
      real*4     rinv11
      real*4     rinv12
      real*4     rinv13
      real*4     rinv21
      real*4     rinv22
      real*4     rinv23
      real*4     rinv31
      real*4     rinv32
      real*4     rinv33
      real*4     rinvsq11
      real*4     r11
      real*4     r12
      real*4     r13
      real*4     r21
      real*4     r22
      real*4     r23
      real*4     r31
      real*4     r32
      real*4     r33
      real*4     fs11
      real*4     fs12
      real*4     fs13
      real*4     fs21
      real*4     fs22
      real*4     fs23
      real*4     fs31
      real*4     fs32
      real*4     fs33
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx12
      real*4     ty12
      real*4     tz12
      real*4     tx13
      real*4     ty13
      real*4     tz13
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx22
      real*4     ty22
      real*4     tz22
      real*4     tx23
      real*4     ty23
      real*4     tz23
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     tx32
      real*4     ty32
      real*4     tz32
      real*4     tx33
      real*4     ty33
      real*4     tz33
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      real*4     fjx2
      real*4     fjy2
      real*4     fjz2
      real*4     fjx3
      real*4     fjy3
      real*4     fjz3
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)
      parameter (twelve  =  12.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qqOO             = facel*qO*qO
      qqOH             = facel*qO*qH
      qqHH             = facel*qH*qH
      ntiA             = 2*ntype*type(ii)
      tjA              = ntiA+2*type(ii)+1
      c6               = nbfp(tjA)
      c12              = nbfp(tjA+1)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          jx2              = pos(j3+3)
          jy2              = pos(j3+4)
          jz2              = pos(j3+5)
          jx3              = pos(j3+6)
          jy3              = pos(j3+7)
          jz3              = pos(j3+8)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx12             = ix1 - jx2
          dy12             = iy1 - jy2
          dz12             = iz1 - jz2
          rsq12            = dx12*dx12+dy12*dy12+dz12*dz12
          dx13             = ix1 - jx3
          dy13             = iy1 - jy3
          dz13             = iz1 - jz3
          rsq13            = dx13*dx13+dy13*dy13+dz13*dz13
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx22             = ix2 - jx2
          dy22             = iy2 - jy2
          dz22             = iz2 - jz2
          rsq22            = dx22*dx22+dy22*dy22+dz22*dz22
          dx23             = ix2 - jx3
          dy23             = iy2 - jy3
          dz23             = iz2 - jz3
          rsq23            = dx23*dx23+dy23*dy23+dz23*dz23
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          dx32             = ix3 - jx2
          dy32             = iy3 - jy2
          dz32             = iz3 - jz2
          rsq32            = dx32*dx32+dy32*dy32+dz32*dz32
          dx33             = ix3 - jx3
          dy33             = iy3 - jy3
          dz33             = iz3 - jz3
          rsq33            = dx33*dx33+dy33*dy33+dz33*dz33
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinv12           = 1.0/sqrt(rsq12)
          rinv22           = 1.0/sqrt(rsq22)
          rinv32           = 1.0/sqrt(rsq32)
          rinv13           = 1.0/sqrt(rsq13)
          rinv23           = 1.0/sqrt(rsq23)
          rinv33           = 1.0/sqrt(rsq33)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          vnb6             = c6*rinvsix
          vnb12            = c12*rinvsix*rinvsix
          vnbtot           = vnbtot + vnb12-vnb6
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOO*VV
          fijC             = qqOO*FF
          fs11             = 
     &       ((twelve*vnb12-six*vnb6)*rinv11-((fijC)*tabscale))*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          r12              = rsq12*rinv12
          rt               = r12*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs12             = -((fijC)*tabscale)*rinv12
          vctot            = vctot + vcoul
          tx12             = dx12*fs12
          ty12             = dy12*fs12
          tz12             = dz12*fs12
          fix1             = fix1 + tx12
          fiy1             = fiy1 + ty12
          fiz1             = fiz1 + tz12
          fjx2             = faction(j3+3)-tx12
          fjy2             = faction(j3+4)-ty12
          fjz2             = faction(j3+5)-tz12
          r13              = rsq13*rinv13
          rt               = r13*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs13             = -((fijC)*tabscale)*rinv13
          vctot            = vctot + vcoul
          tx13             = dx13*fs13
          ty13             = dy13*fs13
          tz13             = dz13*fs13
          fix1             = fix1 + tx13
          fiy1             = fiy1 + ty13
          fiz1             = fiz1 + tz13
          fjx3             = faction(j3+6)-tx13
          fjy3             = faction(j3+7)-ty13
          fjz3             = faction(j3+8)-tz13
          r21              = rsq21*rinv21
          rt               = r21*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs21             = -((fijC)*tabscale)*rinv21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          r22              = rsq22*rinv22
          rt               = r22*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs22             = -((fijC)*tabscale)*rinv22
          vctot            = vctot + vcoul
          tx22             = dx22*fs22
          ty22             = dy22*fs22
          tz22             = dz22*fs22
          fix2             = fix2 + tx22
          fiy2             = fiy2 + ty22
          fiz2             = fiz2 + tz22
          fjx2             = fjx2-tx22
          fjy2             = fjy2-ty22
          fjz2             = fjz2-tz22
          r23              = rsq23*rinv23
          rt               = r23*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs23             = -((fijC)*tabscale)*rinv23
          vctot            = vctot + vcoul
          tx23             = dx23*fs23
          ty23             = dy23*fs23
          tz23             = dz23*fs23
          fix2             = fix2 + tx23
          fiy2             = fiy2 + ty23
          fiz2             = fiz2 + tz23
          fjx3             = fjx3-tx23
          fjy3             = fjy3-ty23
          fjz3             = fjz3-tz23
          r31              = rsq31*rinv31
          rt               = r31*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs31             = -((fijC)*tabscale)*rinv31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
          r32              = rsq32*rinv32
          rt               = r32*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs32             = -((fijC)*tabscale)*rinv32
          vctot            = vctot + vcoul
          tx32             = dx32*fs32
          ty32             = dy32*fs32
          tz32             = dz32*fs32
          fix3             = fix3 + tx32
          fiy3             = fiy3 + ty32
          fiz3             = fiz3 + tz32
          faction(j3+3)    = fjx2-tx32
          faction(j3+4)    = fjy2-ty32
          faction(j3+5)    = fjz2-tz32
          r33              = rsq33*rinv33
          rt               = r33*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs33             = -((fijC)*tabscale)*rinv33
          vctot            = vctot + vcoul
          tx33             = dx33*fs33
          ty33             = dy33*fs33
          tz33             = dz33*fs33
          fix3             = fix3 + tx33
          fiy3             = fiy3 + ty33
          fiz3             = fiz3 + tz33
          faction(j3+6)    = fjx3-tx33
          faction(j3+7)    = fjy3-ty33
          faction(j3+8)    = fjz3-tz33
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3200
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Buckingham
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3200(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      real*4     br
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        ntiA             = 3*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          tjA              = ntiA+3*type(jnr)+1
          vnb6             = rinvsix*nbfp(tjA)
          br               = r11*nbfp(tjA+2)
          vnbexp           = exp(-br)*nbfp(tjA+1)
          vnbtot           = vnbtot + vnbexp-vnb6
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          qq               = iqA*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs11             = 
     &       ((br*vnbexp-six*vnb6)*rinv11-((fijC)*tabscale))*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3210
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Buckingham
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3210(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      real*4     br
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     rinvsq11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+3*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            br               = r11*nbfp(tjA+2)
            vnbexp           = exp(-br)*nbfp(tjA+1)
            vnbtot           = vnbtot + vnbexp-vnb6
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 4*n0+1
            qq               = iqA*charge(jnr)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vcoul            = qq*VV
            fijC             = qq*FF
            fs11             = 
     &         ((br*vnbexp-six*vnb6)*rinv11-((fijC)*tabscale))*rinv11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nsvdwc+1,nscoul
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 4*n0+1
            qq               = iqA*charge(jnr)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vcoul            = qq*VV
            fijC             = qq*FF
            fs11             = -((fijC)*tabscale)*rinv11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rinvsq11         = rinv11*rinv11
            rinvsix          = rinvsq11*rinvsq11*rinvsq11
            tjA              = ntiA+3*type(jnr)+1
            vnb6             = rinvsix*nbfp(tjA)
            br               = r11*nbfp(tjA+2)
            vnbexp           = exp(-br)*nbfp(tjA+1)
            vnbtot           = vnbtot + vnbexp-vnb6
            fs11             = (br*vnbexp-six*vnb6)*rinvsq11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3220
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Buckingham
C    Solvent opt: Water (3 atoms) - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3220(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qO
      real*4     qH
      real*4     qq
      real*4     rinvsix
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      real*4     br
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     rsq11
      real*4     rsq21
      real*4     rsq31
      real*4     rinv11
      real*4     rinv21
      real*4     rinv31
      real*4     rinvsq11
      real*4     r11
      real*4     r21
      real*4     r31
      real*4     fs11
      real*4     fs21
      real*4     fs31
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qO               = qO*facel
      qH               = qH*facel
      ntiA             = 3*ntype*type(ii)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          tjA              = ntiA+3*type(jnr)+1
          vnb6             = rinvsix*nbfp(tjA)
          br               = r11*nbfp(tjA+2)
          vnbexp           = exp(-br)*nbfp(tjA+1)
          vnbtot           = vnbtot + vnbexp-vnb6
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          qq               = qO*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs11             = 
     &       ((br*vnbexp-six*vnb6)*rinv11-((fijC)*tabscale))*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          r21              = rsq21*rinv21
          rt               = r21*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          qq               = qH*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs21             = -((fijC)*tabscale)*rinv21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          r31              = rsq31*rinv31
          rt               = r31*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          qq               = qH*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs31             = -((fijC)*tabscale)*rinv31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3230
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Buckingham
C    Solvent opt: Water (3 atoms) - water (3 atoms)
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3230(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qO
      real*4     qH
      real*4     qqOO
      real*4     qqOH
      real*4     qqHH
      real*4     rinvsix
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      real*4     br
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     six
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     jx2
      real*4     jy2
      real*4     jz2
      real*4     jx3
      real*4     jy3
      real*4     jz3
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx12
      real*4     dy12
      real*4     dz12
      real*4     dx13
      real*4     dy13
      real*4     dz13
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx22
      real*4     dy22
      real*4     dz22
      real*4     dx23
      real*4     dy23
      real*4     dz23
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     dx32
      real*4     dy32
      real*4     dz32
      real*4     dx33
      real*4     dy33
      real*4     dz33
      real*4     rsq11
      real*4     rsq12
      real*4     rsq13
      real*4     rsq21
      real*4     rsq22
      real*4     rsq23
      real*4     rsq31
      real*4     rsq32
      real*4     rsq33
      real*4     rinv11
      real*4     rinv12
      real*4     rinv13
      real*4     rinv21
      real*4     rinv22
      real*4     rinv23
      real*4     rinv31
      real*4     rinv32
      real*4     rinv33
      real*4     rinvsq11
      real*4     r11
      real*4     r12
      real*4     r13
      real*4     r21
      real*4     r22
      real*4     r23
      real*4     r31
      real*4     r32
      real*4     r33
      real*4     fs11
      real*4     fs12
      real*4     fs13
      real*4     fs21
      real*4     fs22
      real*4     fs23
      real*4     fs31
      real*4     fs32
      real*4     fs33
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx12
      real*4     ty12
      real*4     tz12
      real*4     tx13
      real*4     ty13
      real*4     tz13
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx22
      real*4     ty22
      real*4     tz22
      real*4     tx23
      real*4     ty23
      real*4     tz23
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     tx32
      real*4     ty32
      real*4     tz32
      real*4     tx33
      real*4     ty33
      real*4     tz33
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      real*4     fjx2
      real*4     fjy2
      real*4     fjz2
      real*4     fjx3
      real*4     fjy3
      real*4     fjz3
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)
      parameter (six  =  6.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qqOO             = facel*qO*qO
      qqOH             = facel*qO*qH
      qqHH             = facel*qH*qH
      ntiA             = 3*ntype*type(ii)
      tjA              = ntiA+3*type(ii)+1
      c6               = nbfp(tjA)
      cexp1            = nbfp(tjA+1)
      cexp2            = nbfp(tjA+2)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          jx2              = pos(j3+3)
          jy2              = pos(j3+4)
          jz2              = pos(j3+5)
          jx3              = pos(j3+6)
          jy3              = pos(j3+7)
          jz3              = pos(j3+8)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx12             = ix1 - jx2
          dy12             = iy1 - jy2
          dz12             = iz1 - jz2
          rsq12            = dx12*dx12+dy12*dy12+dz12*dz12
          dx13             = ix1 - jx3
          dy13             = iy1 - jy3
          dz13             = iz1 - jz3
          rsq13            = dx13*dx13+dy13*dy13+dz13*dz13
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx22             = ix2 - jx2
          dy22             = iy2 - jy2
          dz22             = iz2 - jz2
          rsq22            = dx22*dx22+dy22*dy22+dz22*dz22
          dx23             = ix2 - jx3
          dy23             = iy2 - jy3
          dz23             = iz2 - jz3
          rsq23            = dx23*dx23+dy23*dy23+dz23*dz23
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          dx32             = ix3 - jx2
          dy32             = iy3 - jy2
          dz32             = iz3 - jz2
          rsq32            = dx32*dx32+dy32*dy32+dz32*dz32
          dx33             = ix3 - jx3
          dy33             = iy3 - jy3
          dz33             = iz3 - jz3
          rsq33            = dx33*dx33+dy33*dy33+dz33*dz33
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinv12           = 1.0/sqrt(rsq12)
          rinv22           = 1.0/sqrt(rsq22)
          rinv32           = 1.0/sqrt(rsq32)
          rinv13           = 1.0/sqrt(rsq13)
          rinv23           = 1.0/sqrt(rsq23)
          rinv33           = 1.0/sqrt(rsq33)
          r11              = rsq11*rinv11
          rinvsq11         = rinv11*rinv11
          rinvsix          = rinvsq11*rinvsq11*rinvsq11
          vnb6             = c6*rinvsix
          br               = cexp2*r11
          vnbexp           = cexp1*exp(-br)
          vnbtot           = vnbtot + vnbexp-vnb6
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOO*VV
          fijC             = qqOO*FF
          fs11             = 
     &       ((br*vnbexp-six*vnb6)*rinv11-((fijC)*tabscale))*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          r12              = rsq12*rinv12
          rt               = r12*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs12             = -((fijC)*tabscale)*rinv12
          vctot            = vctot + vcoul
          tx12             = dx12*fs12
          ty12             = dy12*fs12
          tz12             = dz12*fs12
          fix1             = fix1 + tx12
          fiy1             = fiy1 + ty12
          fiz1             = fiz1 + tz12
          fjx2             = faction(j3+3)-tx12
          fjy2             = faction(j3+4)-ty12
          fjz2             = faction(j3+5)-tz12
          r13              = rsq13*rinv13
          rt               = r13*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs13             = -((fijC)*tabscale)*rinv13
          vctot            = vctot + vcoul
          tx13             = dx13*fs13
          ty13             = dy13*fs13
          tz13             = dz13*fs13
          fix1             = fix1 + tx13
          fiy1             = fiy1 + ty13
          fiz1             = fiz1 + tz13
          fjx3             = faction(j3+6)-tx13
          fjy3             = faction(j3+7)-ty13
          fjz3             = faction(j3+8)-tz13
          r21              = rsq21*rinv21
          rt               = r21*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs21             = -((fijC)*tabscale)*rinv21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          r22              = rsq22*rinv22
          rt               = r22*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs22             = -((fijC)*tabscale)*rinv22
          vctot            = vctot + vcoul
          tx22             = dx22*fs22
          ty22             = dy22*fs22
          tz22             = dz22*fs22
          fix2             = fix2 + tx22
          fiy2             = fiy2 + ty22
          fiz2             = fiz2 + tz22
          fjx2             = fjx2-tx22
          fjy2             = fjy2-ty22
          fjz2             = fjz2-tz22
          r23              = rsq23*rinv23
          rt               = r23*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs23             = -((fijC)*tabscale)*rinv23
          vctot            = vctot + vcoul
          tx23             = dx23*fs23
          ty23             = dy23*fs23
          tz23             = dz23*fs23
          fix2             = fix2 + tx23
          fiy2             = fiy2 + ty23
          fiz2             = fiz2 + tz23
          fjx3             = fjx3-tx23
          fjy3             = fjy3-ty23
          fjz3             = fjz3-tz23
          r31              = rsq31*rinv31
          rt               = r31*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs31             = -((fijC)*tabscale)*rinv31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
          r32              = rsq32*rinv32
          rt               = r32*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs32             = -((fijC)*tabscale)*rinv32
          vctot            = vctot + vcoul
          tx32             = dx32*fs32
          ty32             = dy32*fs32
          tz32             = dz32*fs32
          fix3             = fix3 + tx32
          fiy3             = fiy3 + ty32
          fiz3             = fiz3 + tz32
          faction(j3+3)    = fjx2-tx32
          faction(j3+4)    = fjy2-ty32
          faction(j3+5)    = fjz2-tz32
          r33              = rsq33*rinv33
          rt               = r33*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 4*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs33             = -((fijC)*tabscale)*rinv33
          vctot            = vctot + vcoul
          tx33             = dx33*fs33
          ty33             = dy33*fs33
          tz33             = dz33*fs33
          fix3             = fix3 + tx33
          fiy3             = fiy3 + ty33
          fiz3             = fiz3 + tz33
          faction(j3+6)    = fjx3-tx33
          faction(j3+7)    = fjy3-ty33
          faction(j3+8)    = fjz3-tz33
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3300
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Tabulated
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3300(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qq
      real*4     c6
      real*4     c12
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        ntiA             = 2*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          qq               = iqA*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          tjA              = ntiA+2*type(jnr)+1
          c6               = nbfp(tjA)
          c12              = nbfp(tjA+1)
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          nnn              = n1+8
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb12            = c12*VV
          fijR             = c12*FF
          vnbtot           = vnbtot + vnb6 + vnb12
          fs11             = -((fijC+fijD+fijR)*tabscale)*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3301
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Tabulated
C    Solvent opt: No
C    Free energy: Lambda (alpha=0)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3301(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  lambda,
     &  dvdlambda,
     &  chargeB,
     &  typeB)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     lambda
      real*4     dvdlambda
      real*4     chargeB(*)
      integer*4  typeB(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qqA
      real*4     qqB
      real*4     qqq
      real*4     c6
      real*4     c12
      real*4     c6a
      real*4     c12a
      real*4     c6b
      real*4     c12b
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     fijD
      real*4     fijR
      real*4     dvdl
      real*4     L1
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     one
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      real*4     iqB
      integer*4  ntiA
      integer*4  ntiB
      integer*4  tjA
      integer*4  tjB
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (one  =  1.0000000000000000)
      parameter (two  =  2.0000000000000000)

      dvdl             = nul
      L1               = one - lambda

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        iqB              = facel*chargeB(ii)
        ntiA             = 2*ntype*type(ii)
        ntiB             = 2*ntype*typeB(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          qqA              = iqA*charge(jnr)
          qqB              = iqB*chargeB(jnr)
          qqq              = L1*qqA + lambda*qqB
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqq*VV
          fijC             = qqq*FF
          dvdl             = dvdl + (qqB - qqA)*VV
          tjA              = ntiA+2*type(jnr)+1
          tjB              = ntiB+2*typeB(jnr)+1
          c6a              = nbfp(tjA)
          c6b              = nbfp(tjB)
          c6               = L1*c6a + lambda*c6b
          c12a             = nbfp(tjA+1)
          c12b             = nbfp(tjB+1)
          c12              = L1*c12a + lambda*c12b
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          dvdl             = dvdl + (c6b - c6a)*VV
          nnn              = n1+8
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb12            = c12*VV
          fijR             = c12*FF
          vnbtot           = vnbtot + vnb6 + vnb12
          dvdl             = dvdl + (c12b - c12a)*VV
          fs11             = -((fijC+fijD+fijR)*tabscale)*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      dvdlambda        = dvdlambda + dvdl
      return
      end






CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3310
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Tabulated
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3310(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qq
      real*4     c6
      real*4     c12
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 12*n0+1
            qq               = iqA*charge(jnr)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vcoul            = qq*VV
            fijC             = qq*FF
            tjA              = ntiA+2*type(jnr)+1
            c6               = nbfp(tjA)
            c12              = nbfp(tjA+1)
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            nnn              = n1+8
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb12            = c12*VV
            fijR             = c12*FF
            vnbtot           = vnbtot + vnb6 + vnb12
            fs11             = -((fijC+fijD+fijR)*tabscale)*rinv11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nsvdwc+1,nscoul
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 12*n0+1
            qq               = iqA*charge(jnr)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vcoul            = qq*VV
            fijC             = qq*FF
            fs11             = -((fijC)*tabscale)*rinv11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 2*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 12*n0+1
            tjA              = ntiA+2*type(jnr)+1
            c6               = nbfp(tjA)
            c12              = nbfp(tjA+1)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb12            = c12*VV
            fijR             = c12*FF
            vnbtot           = vnbtot + vnb6 + vnb12
            fs11             = -((fijD+fijR)*tabscale)*rinv11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3320
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Tabulated
C    Solvent opt: Water (3 atoms) - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3320(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qO
      real*4     qH
      real*4     qq
      real*4     c6
      real*4     c12
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     rsq11
      real*4     rsq21
      real*4     rsq31
      real*4     rinv11
      real*4     rinv21
      real*4     rinv31
      real*4     r11
      real*4     r21
      real*4     r31
      real*4     fs11
      real*4     fs21
      real*4     fs31
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qO               = qO*facel
      qH               = qH*facel
      ntiA             = 2*ntype*type(ii)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          qq               = qO*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          tjA              = ntiA+2*type(jnr)+1
          c6               = nbfp(tjA)
          c12              = nbfp(tjA+1)
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          nnn              = n1+8
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb12            = c12*VV
          fijR             = c12*FF
          vnbtot           = vnbtot + vnb6 + vnb12
          fs11             = -((fijC+fijD+fijR)*tabscale)*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          r21              = rsq21*rinv21
          rt               = r21*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          qq               = qH*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs21             = -((fijC)*tabscale)*rinv21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          r31              = rsq31*rinv31
          rt               = r31*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          qq               = qH*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs31             = -((fijC)*tabscale)*rinv31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3330
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Tabulated
C    Solvent opt: Water (3 atoms) - water (3 atoms)
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3330(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qO
      real*4     qH
      real*4     qqOO
      real*4     qqOH
      real*4     qqHH
      real*4     c6
      real*4     c12
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnb12
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     jx2
      real*4     jy2
      real*4     jz2
      real*4     jx3
      real*4     jy3
      real*4     jz3
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx12
      real*4     dy12
      real*4     dz12
      real*4     dx13
      real*4     dy13
      real*4     dz13
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx22
      real*4     dy22
      real*4     dz22
      real*4     dx23
      real*4     dy23
      real*4     dz23
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     dx32
      real*4     dy32
      real*4     dz32
      real*4     dx33
      real*4     dy33
      real*4     dz33
      real*4     rsq11
      real*4     rsq12
      real*4     rsq13
      real*4     rsq21
      real*4     rsq22
      real*4     rsq23
      real*4     rsq31
      real*4     rsq32
      real*4     rsq33
      real*4     rinv11
      real*4     rinv12
      real*4     rinv13
      real*4     rinv21
      real*4     rinv22
      real*4     rinv23
      real*4     rinv31
      real*4     rinv32
      real*4     rinv33
      real*4     r11
      real*4     r12
      real*4     r13
      real*4     r21
      real*4     r22
      real*4     r23
      real*4     r31
      real*4     r32
      real*4     r33
      real*4     fs11
      real*4     fs12
      real*4     fs13
      real*4     fs21
      real*4     fs22
      real*4     fs23
      real*4     fs31
      real*4     fs32
      real*4     fs33
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx12
      real*4     ty12
      real*4     tz12
      real*4     tx13
      real*4     ty13
      real*4     tz13
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx22
      real*4     ty22
      real*4     tz22
      real*4     tx23
      real*4     ty23
      real*4     tz23
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     tx32
      real*4     ty32
      real*4     tz32
      real*4     tx33
      real*4     ty33
      real*4     tz33
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      real*4     fjx2
      real*4     fjy2
      real*4     fjz2
      real*4     fjx3
      real*4     fjy3
      real*4     fjz3
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qqOO             = facel*qO*qO
      qqOH             = facel*qO*qH
      qqHH             = facel*qH*qH
      ntiA             = 2*ntype*type(ii)
      tjA              = ntiA+2*type(ii)+1
      c6               = nbfp(tjA)
      c12              = nbfp(tjA+1)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          jx2              = pos(j3+3)
          jy2              = pos(j3+4)
          jz2              = pos(j3+5)
          jx3              = pos(j3+6)
          jy3              = pos(j3+7)
          jz3              = pos(j3+8)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx12             = ix1 - jx2
          dy12             = iy1 - jy2
          dz12             = iz1 - jz2
          rsq12            = dx12*dx12+dy12*dy12+dz12*dz12
          dx13             = ix1 - jx3
          dy13             = iy1 - jy3
          dz13             = iz1 - jz3
          rsq13            = dx13*dx13+dy13*dy13+dz13*dz13
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx22             = ix2 - jx2
          dy22             = iy2 - jy2
          dz22             = iz2 - jz2
          rsq22            = dx22*dx22+dy22*dy22+dz22*dz22
          dx23             = ix2 - jx3
          dy23             = iy2 - jy3
          dz23             = iz2 - jz3
          rsq23            = dx23*dx23+dy23*dy23+dz23*dz23
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          dx32             = ix3 - jx2
          dy32             = iy3 - jy2
          dz32             = iz3 - jz2
          rsq32            = dx32*dx32+dy32*dy32+dz32*dz32
          dx33             = ix3 - jx3
          dy33             = iy3 - jy3
          dz33             = iz3 - jz3
          rsq33            = dx33*dx33+dy33*dy33+dz33*dz33
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinv12           = 1.0/sqrt(rsq12)
          rinv22           = 1.0/sqrt(rsq22)
          rinv32           = 1.0/sqrt(rsq32)
          rinv13           = 1.0/sqrt(rsq13)
          rinv23           = 1.0/sqrt(rsq23)
          rinv33           = 1.0/sqrt(rsq33)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOO*VV
          fijC             = qqOO*FF
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          nnn              = n1+8
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb12            = c12*VV
          fijR             = c12*FF
          vnbtot           = vnbtot + vnb6 + vnb12
          fs11             = -((fijC+fijD+fijR)*tabscale)*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          r12              = rsq12*rinv12
          rt               = r12*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs12             = -((fijC)*tabscale)*rinv12
          vctot            = vctot + vcoul
          tx12             = dx12*fs12
          ty12             = dy12*fs12
          tz12             = dz12*fs12
          fix1             = fix1 + tx12
          fiy1             = fiy1 + ty12
          fiz1             = fiz1 + tz12
          fjx2             = faction(j3+3)-tx12
          fjy2             = faction(j3+4)-ty12
          fjz2             = faction(j3+5)-tz12
          r13              = rsq13*rinv13
          rt               = r13*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs13             = -((fijC)*tabscale)*rinv13
          vctot            = vctot + vcoul
          tx13             = dx13*fs13
          ty13             = dy13*fs13
          tz13             = dz13*fs13
          fix1             = fix1 + tx13
          fiy1             = fiy1 + ty13
          fiz1             = fiz1 + tz13
          fjx3             = faction(j3+6)-tx13
          fjy3             = faction(j3+7)-ty13
          fjz3             = faction(j3+8)-tz13
          r21              = rsq21*rinv21
          rt               = r21*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs21             = -((fijC)*tabscale)*rinv21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          r22              = rsq22*rinv22
          rt               = r22*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs22             = -((fijC)*tabscale)*rinv22
          vctot            = vctot + vcoul
          tx22             = dx22*fs22
          ty22             = dy22*fs22
          tz22             = dz22*fs22
          fix2             = fix2 + tx22
          fiy2             = fiy2 + ty22
          fiz2             = fiz2 + tz22
          fjx2             = fjx2-tx22
          fjy2             = fjy2-ty22
          fjz2             = fjz2-tz22
          r23              = rsq23*rinv23
          rt               = r23*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs23             = -((fijC)*tabscale)*rinv23
          vctot            = vctot + vcoul
          tx23             = dx23*fs23
          ty23             = dy23*fs23
          tz23             = dz23*fs23
          fix2             = fix2 + tx23
          fiy2             = fiy2 + ty23
          fiz2             = fiz2 + tz23
          fjx3             = fjx3-tx23
          fjy3             = fjy3-ty23
          fjz3             = fjz3-tz23
          r31              = rsq31*rinv31
          rt               = r31*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs31             = -((fijC)*tabscale)*rinv31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
          r32              = rsq32*rinv32
          rt               = r32*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs32             = -((fijC)*tabscale)*rinv32
          vctot            = vctot + vcoul
          tx32             = dx32*fs32
          ty32             = dy32*fs32
          tz32             = dz32*fs32
          fix3             = fix3 + tx32
          fiy3             = fiy3 + ty32
          fiz3             = fiz3 + tz32
          faction(j3+3)    = fjx2-tx32
          faction(j3+4)    = fjy2-ty32
          faction(j3+5)    = fjz2-tz32
          r33              = rsq33*rinv33
          rt               = r33*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs33             = -((fijC)*tabscale)*rinv33
          vctot            = vctot + vcoul
          tx33             = dx33*fs33
          ty33             = dy33*fs33
          tz33             = dz33*fs33
          fix3             = fix3 + tx33
          fiy3             = fiy3 + ty33
          fiz3             = fiz3 + tz33
          faction(j3+6)    = fjx3-tx33
          faction(j3+7)    = fjy3-ty33
          faction(j3+8)    = fjz3-tz33
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3400
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: No
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3400(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qq
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        ntiA             = 3*ntype*type(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          qq               = iqA*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          tjA              = ntiA+3*type(jnr)+1
          c6               = nbfp(tjA)
          cexp1            = nbfp(tjA+1)
          cexp2            = nbfp(tjA+2)
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          rt               = cexp2*r11*exptabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1+8
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnbexp           = cexp1*VV
          fijR             = cexp1*cexp2*FF
          vnbtot           = vnbtot + vnb6 + vnbexp
          fs11             = 
     &       -((fijC+fijD)*tabscale+(fijR)*exptabscale)*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3401
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: No
C    Free energy: Lambda (alpha=0)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3401(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale,
     &  lambda,
     &  dvdlambda,
     &  chargeB,
     &  typeB)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      real*4     lambda
      real*4     dvdlambda
      real*4     chargeB(*)
      integer*4  typeB(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qqA
      real*4     qqB
      real*4     qqq
      real*4     cexp1a
      real*4     cexp2a
      real*4     cexp1b
      real*4     cexp2b
      real*4     c6
      real*4     c6a
      real*4     c6b
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     fijD
      real*4     fijR
      real*4     dvdl
      real*4     L1
      real*4     vnbexpa
      real*4     vnbexpb
      real*4     fijRa
      real*4     fijRb
      real*4     vnb6
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     one
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      real*4     iqB
      integer*4  ntiA
      integer*4  ntiB
      integer*4  tjA
      integer*4  tjB
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      parameter (nul  =  0.0000000000000000)
      parameter (one  =  1.0000000000000000)
      parameter (two  =  2.0000000000000000)

      dvdl             = nul
      L1               = one - lambda

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        iqA              = facel*charge(ii)
        iqB              = facel*chargeB(ii)
        ntiA             = 3*ntype*type(ii)
        ntiB             = 3*ntype*typeB(ii)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          rinv11           = 1.0/sqrt(rsq11)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          qqA              = iqA*charge(jnr)
          qqB              = iqB*chargeB(jnr)
          qqq              = L1*qqA + lambda*qqB
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqq*VV
          fijC             = qqq*FF
          dvdl             = dvdl + (qqB - qqA)*VV
          tjA              = ntiA+3*type(jnr)+1
          tjB              = ntiB+3*typeB(jnr)+1
          c6a              = nbfp(tjA)
          c6b              = nbfp(tjB)
          c6               = L1*c6a + lambda*c6b
          cexp1a           = nbfp(tjA+1)
          cexp1b           = nbfp(tjB+1)
          cexp2a           = nbfp(tjA+2)
          cexp2b           = nbfp(tjB+2)
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          dvdl             = dvdl + (c6b - c6a)*VV
          rt               = cexp2a*r11*exptabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1+8
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnbexpa          = cexp1a*VV
          fijRa            = cexp1a*cexp2a*FF
          rt               = cexp2b*r11*exptabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1+8
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnbexpb          = cexp1b*VV
          fijRb            = cexp1b*cexp2b*FF
          fijR             = L1*fijRa + lambda*fijRb
          vnbtot           = vnbtot + vnb6 + L1*vnbexpa + lambda*vnbexpb
          dvdl             = dvdl + vnbexpb - vnbexpa
          fs11             = 
     &       -((fijC+fijD)*tabscale+(fijR)*exptabscale)*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          faction(j3)      = faction(j3)-tx11
          faction(j3+1)    = faction(j3+1)-ty11
          faction(j3+2)    = faction(j3+2)-tz11
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        fshift(is3)      = fshift(is3) + fix1
        fshift(is3+1)    = fshift(is3+1) + fiy1
        fshift(is3+2)    = fshift(is3+2) + fiz1
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      dvdlambda        = dvdlambda + dvdl
      return
      end




CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3410
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: general M:N:O solvent - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3410(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale,
     &  nsatoms)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      integer*4  nsatoms(*)
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  s
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qq
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     iqA
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     rsq11
      real*4     rinv11
      real*4     r11
      real*4     fs11
      real*4     tx11
      real*4     ty11
      real*4     tz11
      integer*4  nstot
      integer*4  nsvdwc
      integer*4  nscoul
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)


      do n=1,nri
        nstot            = nsatoms(3*n-2)
        nsvdwc           = nsatoms(3*n-1)
        nscoul           = nsatoms(3*n)
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        do s=1,nsvdwc
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 12*n0+1
            qq               = iqA*charge(jnr)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vcoul            = qq*VV
            fijC             = qq*FF
            tjA              = ntiA+3*type(jnr)+1
            c6               = nbfp(tjA)
            cexp1            = nbfp(tjA+1)
            cexp2            = nbfp(tjA+2)
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            rt               = cexp2*r11*exptabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 12*n0+1
            nnn              = n1+8
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnbexp           = cexp1*VV
            fijR             = cexp1*cexp2*FF
            vnbtot           = vnbtot + vnb6 + vnbexp
            fs11             = 
     &         -((fijC+fijD)*tabscale+(fijR)*exptabscale)*rinv11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nsvdwc+1,nscoul
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          iqA              = facel*charge(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 12*n0+1
            qq               = iqA*charge(jnr)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vcoul            = qq*VV
            fijC             = qq*FF
            fs11             = -((fijC)*tabscale)*rinv11
            vctot            = vctot + vcoul
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        do s=nscoul+1,nstot
          ix1              = shX + pos(ii3)
          iy1              = shY + pos(ii3+1)
          iz1              = shZ + pos(ii3+2)
          ntiA             = 3*ntype*type(ii)
          fix1             = nul
          fiy1             = nul
          fiz1             = nul
          do k=nj0,nj1
            jnr              = jjnr(k)+1
            j3               = 3*jnr-2
            jx1              = pos(j3)
            jy1              = pos(j3+1)
            jz1              = pos(j3+2)
            dx11             = ix1 - jx1
            dy11             = iy1 - jy1
            dz11             = iz1 - jz1
            rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
            rinv11           = 1.0/sqrt(rsq11)
            r11              = rsq11*rinv11
            rt               = r11*tabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 12*n0+1
            tjA              = ntiA+3*type(jnr)+1
            c6               = nbfp(tjA)
            cexp1            = nbfp(tjA+1)
            cexp2            = nbfp(tjA+2)
            nnn              = n1
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnb6             = c6*VV
            fijD             = c6*FF
            rt               = cexp2*r11*exptabscale
            n0               = rt
            eps              = rt-n0
            eps2             = eps*eps
            n1               = 12*n0+1
            nnn              = n1+4
            Y                = VFtab(nnn)
            F                = VFtab(nnn+1)
            Geps             = eps*VFtab(nnn+2)
            Heps2            = eps2*VFtab(nnn+3)
            Fp               = F+Geps+Heps2
            VV               = Y+eps*Fp
            FF               = Fp+Geps+two*Heps2
            vnbexp           = cexp1*VV
            fijR             = cexp1*cexp2*FF
            vnbtot           = vnbtot + vnb6 + vnbexp
            fs11             = 
     &         -((fijD)*tabscale+(fijR)*exptabscale)*rinv11
            tx11             = dx11*fs11
            ty11             = dy11*fs11
            tz11             = dz11*fs11
            fix1             = fix1 + tx11
            fiy1             = fiy1 + ty11
            fiz1             = fiz1 + tz11
            faction(j3)      = faction(j3)-tx11
            faction(j3+1)    = faction(j3+1)-ty11
            faction(j3+2)    = faction(j3+2)-tz11
          end do
          faction(ii3)     = faction(ii3) + fix1
          faction(ii3+1)   = faction(ii3+1) + fiy1
          faction(ii3+2)   = faction(ii3+2) + fiz1
          fshift(is3)      = fshift(is3) + fix1
          fshift(is3+1)    = fshift(is3+1) + fiy1
          fshift(is3+2)    = fshift(is3+2) + fiz1
          ii               = ii + 1
          ii3              = ii3 + 3
        end do
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3420
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: Water (3 atoms) - other atom
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3420(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qO
      real*4     qH
      real*4     qq
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     rsq11
      real*4     rsq21
      real*4     rsq31
      real*4     rinv11
      real*4     rinv21
      real*4     rinv31
      real*4     r11
      real*4     r21
      real*4     r31
      real*4     fs11
      real*4     fs21
      real*4     fs31
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qO               = qO*facel
      qH               = qH*facel
      ntiA             = 3*ntype*type(ii)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          qq               = qO*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          tjA              = ntiA+3*type(jnr)+1
          c6               = nbfp(tjA)
          cexp1            = nbfp(tjA+1)
          cexp2            = nbfp(tjA+2)
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          rt               = cexp2*r11*exptabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1+8
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnbexp           = cexp1*VV
          fijR             = cexp1*cexp2*FF
          vnbtot           = vnbtot + vnb6 + vnbexp
          fs11             = 
     &       -((fijC+fijD)*tabscale+(fijR)*exptabscale)*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          r21              = rsq21*rinv21
          rt               = r21*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          qq               = qH*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs21             = -((fijC)*tabscale)*rinv21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          r31              = rsq31*rinv31
          rt               = r31*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          qq               = qH*charge(jnr)
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qq*VV
          fijC             = qq*FF
          fs31             = -((fijC)*tabscale)*rinv31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end





CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C    This is gromacs innerloop inl3430
C    Forces:      Calculated
C    Coulomb:     Tabulated
C    Nonbonded:   Tabulated Buckingham
C    Solvent opt: Water (3 atoms) - water (3 atoms)
C    Free energy: No
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
      subroutine inl3430(
     &  nri,
     &  iinr,
     &  jindex,
     &  jjnr,
     &  shift,
     &  shiftvec,
     &  fshift,
     &  gid,
     &  pos,
     &  faction,
     &  charge,
     &  facel,
     &  Vc,
     &  type,
     &  ntype,
     &  nbfp,
     &  Vnb,
     &  tabscale,
     &  VFtab,
     &  exptabscale)
      implicit none
      integer*4  nri
      integer*4  iinr(*)
      integer*4  jindex(*)
      integer*4  jjnr(*)
      integer*4  shift(*)
      real*4     shiftvec(*)
      real*4     fshift(*)
      integer*4  gid(*)
      real*4     pos(*)
      real*4     faction(*)
      real*4     charge(*)
      real*4     facel
      real*4     Vc(*)
      integer*4  type(*)
      integer*4  ntype
      real*4     nbfp(*)
      real*4     Vnb(*)
      real*4     tabscale
      real*4     VFtab(*)
      real*4     exptabscale
      integer*4  ii
      integer*4  k
      integer*4  n
      integer*4  nj0
      integer*4  nj1
      integer*4  is3
      integer*4  ggid
      integer*4  ii3
      integer*4  n0
      integer*4  n1
      integer*4  nnn
      real*4     qO
      real*4     qH
      real*4     qqOO
      real*4     qqOH
      real*4     qqHH
      real*4     cexp1
      real*4     cexp2
      real*4     c6
      real*4     vctot
      real*4     vcoul
      real*4     rt
      real*4     eps
      real*4     eps2
      real*4     Y
      real*4     F
      real*4     Geps
      real*4     Heps2
      real*4     Fp
      real*4     VV
      real*4     FF
      real*4     fijC
      real*4     fijD
      real*4     fijR
      real*4     vnb6
      real*4     vnbexp
      real*4     vnbtot
      integer*4  j3
      integer*4  jnr
      real*4     shX
      real*4     shY
      real*4     shZ
      real*4     nul
      real*4     two
      real*4     ix1
      real*4     iy1
      real*4     iz1
      real*4     ix2
      real*4     iy2
      real*4     iz2
      real*4     ix3
      real*4     iy3
      real*4     iz3
      integer*4  ntiA
      integer*4  tjA
      real*4     fix1
      real*4     fiy1
      real*4     fiz1
      real*4     fix2
      real*4     fiy2
      real*4     fiz2
      real*4     fix3
      real*4     fiy3
      real*4     fiz3
      real*4     jx1
      real*4     jy1
      real*4     jz1
      real*4     jx2
      real*4     jy2
      real*4     jz2
      real*4     jx3
      real*4     jy3
      real*4     jz3
      real*4     dx11
      real*4     dy11
      real*4     dz11
      real*4     dx12
      real*4     dy12
      real*4     dz12
      real*4     dx13
      real*4     dy13
      real*4     dz13
      real*4     dx21
      real*4     dy21
      real*4     dz21
      real*4     dx22
      real*4     dy22
      real*4     dz22
      real*4     dx23
      real*4     dy23
      real*4     dz23
      real*4     dx31
      real*4     dy31
      real*4     dz31
      real*4     dx32
      real*4     dy32
      real*4     dz32
      real*4     dx33
      real*4     dy33
      real*4     dz33
      real*4     rsq11
      real*4     rsq12
      real*4     rsq13
      real*4     rsq21
      real*4     rsq22
      real*4     rsq23
      real*4     rsq31
      real*4     rsq32
      real*4     rsq33
      real*4     rinv11
      real*4     rinv12
      real*4     rinv13
      real*4     rinv21
      real*4     rinv22
      real*4     rinv23
      real*4     rinv31
      real*4     rinv32
      real*4     rinv33
      real*4     r11
      real*4     r12
      real*4     r13
      real*4     r21
      real*4     r22
      real*4     r23
      real*4     r31
      real*4     r32
      real*4     r33
      real*4     fs11
      real*4     fs12
      real*4     fs13
      real*4     fs21
      real*4     fs22
      real*4     fs23
      real*4     fs31
      real*4     fs32
      real*4     fs33
      real*4     tx11
      real*4     ty11
      real*4     tz11
      real*4     tx12
      real*4     ty12
      real*4     tz12
      real*4     tx13
      real*4     ty13
      real*4     tz13
      real*4     tx21
      real*4     ty21
      real*4     tz21
      real*4     tx22
      real*4     ty22
      real*4     tz22
      real*4     tx23
      real*4     ty23
      real*4     tz23
      real*4     tx31
      real*4     ty31
      real*4     tz31
      real*4     tx32
      real*4     ty32
      real*4     tz32
      real*4     tx33
      real*4     ty33
      real*4     tz33
      real*4     fjx1
      real*4     fjy1
      real*4     fjz1
      real*4     fjx2
      real*4     fjy2
      real*4     fjz2
      real*4     fjx3
      real*4     fjy3
      real*4     fjz3
      parameter (nul  =  0.0000000000000000)
      parameter (two  =  2.0000000000000000)

      ii               = iinr(1)+1
      qO               = charge(ii)
      qH               = charge(ii+1)
      qqOO             = facel*qO*qO
      qqOH             = facel*qO*qH
      qqHH             = facel*qH*qH
      ntiA             = 3*ntype*type(ii)
      tjA              = ntiA+3*type(ii)+1
      c6               = nbfp(tjA)
      cexp1            = nbfp(tjA+1)
      cexp2            = nbfp(tjA+2)

      do n=1,nri
        is3              = 3*shift(n)+1
        shX              = shiftvec(is3)
        shY              = shiftvec(is3+1)
        shZ              = shiftvec(is3+2)
        ii               = iinr(n)+1
        ii3              = 3*ii-2
        vctot            = nul
        vnbtot           = nul
        nj0              = jindex(n)+1
        nj1              = jindex(n+1)
        ix1              = shX + pos(ii3)
        iy1              = shY + pos(ii3+1)
        iz1              = shZ + pos(ii3+2)
        ix2              = shX + pos(ii3+3)
        iy2              = shY + pos(ii3+4)
        iz2              = shZ + pos(ii3+5)
        ix3              = shX + pos(ii3+6)
        iy3              = shY + pos(ii3+7)
        iz3              = shZ + pos(ii3+8)
        fix1             = nul
        fiy1             = nul
        fiz1             = nul
        fix2             = nul
        fiy2             = nul
        fiz2             = nul
        fix3             = nul
        fiy3             = nul
        fiz3             = nul
        do k=nj0,nj1
          jnr              = jjnr(k)+1
          j3               = 3*jnr-2
          jx1              = pos(j3)
          jy1              = pos(j3+1)
          jz1              = pos(j3+2)
          jx2              = pos(j3+3)
          jy2              = pos(j3+4)
          jz2              = pos(j3+5)
          jx3              = pos(j3+6)
          jy3              = pos(j3+7)
          jz3              = pos(j3+8)
          dx11             = ix1 - jx1
          dy11             = iy1 - jy1
          dz11             = iz1 - jz1
          rsq11            = dx11*dx11+dy11*dy11+dz11*dz11
          dx12             = ix1 - jx2
          dy12             = iy1 - jy2
          dz12             = iz1 - jz2
          rsq12            = dx12*dx12+dy12*dy12+dz12*dz12
          dx13             = ix1 - jx3
          dy13             = iy1 - jy3
          dz13             = iz1 - jz3
          rsq13            = dx13*dx13+dy13*dy13+dz13*dz13
          dx21             = ix2 - jx1
          dy21             = iy2 - jy1
          dz21             = iz2 - jz1
          rsq21            = dx21*dx21+dy21*dy21+dz21*dz21
          dx22             = ix2 - jx2
          dy22             = iy2 - jy2
          dz22             = iz2 - jz2
          rsq22            = dx22*dx22+dy22*dy22+dz22*dz22
          dx23             = ix2 - jx3
          dy23             = iy2 - jy3
          dz23             = iz2 - jz3
          rsq23            = dx23*dx23+dy23*dy23+dz23*dz23
          dx31             = ix3 - jx1
          dy31             = iy3 - jy1
          dz31             = iz3 - jz1
          rsq31            = dx31*dx31+dy31*dy31+dz31*dz31
          dx32             = ix3 - jx2
          dy32             = iy3 - jy2
          dz32             = iz3 - jz2
          rsq32            = dx32*dx32+dy32*dy32+dz32*dz32
          dx33             = ix3 - jx3
          dy33             = iy3 - jy3
          dz33             = iz3 - jz3
          rsq33            = dx33*dx33+dy33*dy33+dz33*dz33
          rinv11           = 1.0/sqrt(rsq11)
          rinv21           = 1.0/sqrt(rsq21)
          rinv31           = 1.0/sqrt(rsq31)
          rinv12           = 1.0/sqrt(rsq12)
          rinv22           = 1.0/sqrt(rsq22)
          rinv32           = 1.0/sqrt(rsq32)
          rinv13           = 1.0/sqrt(rsq13)
          rinv23           = 1.0/sqrt(rsq23)
          rinv33           = 1.0/sqrt(rsq33)
          r11              = rsq11*rinv11
          rt               = r11*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOO*VV
          fijC             = qqOO*FF
          nnn              = n1+4
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnb6             = c6*VV
          fijD             = c6*FF
          rt               = cexp2*r11*exptabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1+8
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vnbexp           = cexp1*VV
          fijR             = cexp1*cexp2*FF
          vnbtot           = vnbtot + vnb6 + vnbexp
          fs11             = 
     &       -((fijC+fijD)*tabscale+(fijR)*exptabscale)*rinv11
          vctot            = vctot + vcoul
          tx11             = dx11*fs11
          ty11             = dy11*fs11
          tz11             = dz11*fs11
          fix1             = fix1 + tx11
          fiy1             = fiy1 + ty11
          fiz1             = fiz1 + tz11
          fjx1             = faction(j3)-tx11
          fjy1             = faction(j3+1)-ty11
          fjz1             = faction(j3+2)-tz11
          r12              = rsq12*rinv12
          rt               = r12*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs12             = -((fijC)*tabscale)*rinv12
          vctot            = vctot + vcoul
          tx12             = dx12*fs12
          ty12             = dy12*fs12
          tz12             = dz12*fs12
          fix1             = fix1 + tx12
          fiy1             = fiy1 + ty12
          fiz1             = fiz1 + tz12
          fjx2             = faction(j3+3)-tx12
          fjy2             = faction(j3+4)-ty12
          fjz2             = faction(j3+5)-tz12
          r13              = rsq13*rinv13
          rt               = r13*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs13             = -((fijC)*tabscale)*rinv13
          vctot            = vctot + vcoul
          tx13             = dx13*fs13
          ty13             = dy13*fs13
          tz13             = dz13*fs13
          fix1             = fix1 + tx13
          fiy1             = fiy1 + ty13
          fiz1             = fiz1 + tz13
          fjx3             = faction(j3+6)-tx13
          fjy3             = faction(j3+7)-ty13
          fjz3             = faction(j3+8)-tz13
          r21              = rsq21*rinv21
          rt               = r21*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs21             = -((fijC)*tabscale)*rinv21
          vctot            = vctot + vcoul
          tx21             = dx21*fs21
          ty21             = dy21*fs21
          tz21             = dz21*fs21
          fix2             = fix2 + tx21
          fiy2             = fiy2 + ty21
          fiz2             = fiz2 + tz21
          fjx1             = fjx1-tx21
          fjy1             = fjy1-ty21
          fjz1             = fjz1-tz21
          r22              = rsq22*rinv22
          rt               = r22*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs22             = -((fijC)*tabscale)*rinv22
          vctot            = vctot + vcoul
          tx22             = dx22*fs22
          ty22             = dy22*fs22
          tz22             = dz22*fs22
          fix2             = fix2 + tx22
          fiy2             = fiy2 + ty22
          fiz2             = fiz2 + tz22
          fjx2             = fjx2-tx22
          fjy2             = fjy2-ty22
          fjz2             = fjz2-tz22
          r23              = rsq23*rinv23
          rt               = r23*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs23             = -((fijC)*tabscale)*rinv23
          vctot            = vctot + vcoul
          tx23             = dx23*fs23
          ty23             = dy23*fs23
          tz23             = dz23*fs23
          fix2             = fix2 + tx23
          fiy2             = fiy2 + ty23
          fiz2             = fiz2 + tz23
          fjx3             = fjx3-tx23
          fjy3             = fjy3-ty23
          fjz3             = fjz3-tz23
          r31              = rsq31*rinv31
          rt               = r31*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqOH*VV
          fijC             = qqOH*FF
          fs31             = -((fijC)*tabscale)*rinv31
          vctot            = vctot + vcoul
          tx31             = dx31*fs31
          ty31             = dy31*fs31
          tz31             = dz31*fs31
          fix3             = fix3 + tx31
          fiy3             = fiy3 + ty31
          fiz3             = fiz3 + tz31
          faction(j3)      = fjx1-tx31
          faction(j3+1)    = fjy1-ty31
          faction(j3+2)    = fjz1-tz31
          r32              = rsq32*rinv32
          rt               = r32*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs32             = -((fijC)*tabscale)*rinv32
          vctot            = vctot + vcoul
          tx32             = dx32*fs32
          ty32             = dy32*fs32
          tz32             = dz32*fs32
          fix3             = fix3 + tx32
          fiy3             = fiy3 + ty32
          fiz3             = fiz3 + tz32
          faction(j3+3)    = fjx2-tx32
          faction(j3+4)    = fjy2-ty32
          faction(j3+5)    = fjz2-tz32
          r33              = rsq33*rinv33
          rt               = r33*tabscale
          n0               = rt
          eps              = rt-n0
          eps2             = eps*eps
          n1               = 12*n0+1
          nnn              = n1
          Y                = VFtab(nnn)
          F                = VFtab(nnn+1)
          Geps             = eps*VFtab(nnn+2)
          Heps2            = eps2*VFtab(nnn+3)
          Fp               = F+Geps+Heps2
          VV               = Y+eps*Fp
          FF               = Fp+Geps+two*Heps2
          vcoul            = qqHH*VV
          fijC             = qqHH*FF
          fs33             = -((fijC)*tabscale)*rinv33
          vctot            = vctot + vcoul
          tx33             = dx33*fs33
          ty33             = dy33*fs33
          tz33             = dz33*fs33
          fix3             = fix3 + tx33
          fiy3             = fiy3 + ty33
          fiz3             = fiz3 + tz33
          faction(j3+6)    = fjx3-tx33
          faction(j3+7)    = fjy3-ty33
          faction(j3+8)    = fjz3-tz33
        end do
        faction(ii3)     = faction(ii3) + fix1
        faction(ii3+1)   = faction(ii3+1) + fiy1
        faction(ii3+2)   = faction(ii3+2) + fiz1
        faction(ii3+3)   = faction(ii3+3) + fix2
        faction(ii3+4)   = faction(ii3+4) + fiy2
        faction(ii3+5)   = faction(ii3+5) + fiz2
        faction(ii3+6)   = faction(ii3+6) + fix3
        faction(ii3+7)   = faction(ii3+7) + fiy3
        faction(ii3+8)   = faction(ii3+8) + fiz3
        fshift(is3)      = fshift(is3) + fix1+fix2+fix3
        fshift(is3+1)    = fshift(is3+1) + fiy1+fiy2+fiy3
        fshift(is3+2)    = fshift(is3+2) + fiz1+fiz2+fiz3
        ggid             = gid(n)+1
        Vc(ggid)         = Vc(ggid) + vctot
        Vnb(ggid)        = Vnb(ggid) + vnbtot
      end do
      return
      end

invivoinnerf_inl1130__3931

Real time: 7.948704e+11 -- Predicted time: 7.911601e+11

Callcount: 88198

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
38069	### 1	82962.9009756581	2.065065e+06	2.060860e+06	0.2
33472	### 2	7036.87456279256	8.808404e+07	8.866088e+07	0.6

                /*
 * $Id: fnbf.c,v 1.41 2002/02/28 10:49:22 spoel Exp $
 * 
 *                This source code is part of
 * 
 *                 G   R   O   M   A   C   S
 * 
 *          GROningen MAchine for Chemical Simulations
 * 
 *                        VERSION 3.1
 * Copyright (c) 1991-2001, University of Groningen, The Netherlands
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU General Public License
 * as published by the Free Software Foundation; either version 2
 * of the License, or (at your option) any later version.
 * 
 * If you want to redistribute modifications, please consider that
 * scientific software is very special. Version control is crucial -
 * bugs must be traceable. We will be happy to consider code for
 * inclusion in the official distribution, but derived work must not
 * be called official GROMACS. Details are found in the README & COPYING
 * files - if they are missing, get the official version at www.gromacs.org.
 * 
 * To help us fund GROMACS development, we humbly ask that you cite
 * the papers on the package - you can find them in the top README file.
 * 
 * For more info, check our website at https://www.gromacs.org
 * 
 * And Hey:
 * Great Red Owns Many ACres of Sand 
 */
static char *SRCID_fnbf_c = "$Id: fnbf.c,v 1.41 2002/02/28 10:49:22 spoel Exp $";
 
#ifdef USE_THREADS  
#include <pthread.h>  /* must come first! */
#endif

#include <stdio.h>
#include <stdlib.h>
#include "typedefs.h"
#include "txtdump.h"
#include "smalloc.h"
#include "ns.h"
#include "vec.h"
#include "maths.h"
#include "macros.h"
#include "force.h"
#include "names.h"
#include "main.h"
#include "xvgr.h"
#include "fatal.h"
#include "physics.h"
#include "force.h"
#include "inner.h"
#include "nrnb.h"
#include "smalloc.h"
#include "detectcpu.h"

#if (defined VECTORIZE_INVSQRT || defined VECTORIZE_INVSQRT_S || defined VECTORIZE_INVSQRT_W || defined VECTORIZE_INVSQRT_WW || defined VECTORIZE_RECIP)
#define USE_LOCAL_BUFFERS
#endif

#ifdef USE_VECTOR
static real *fbuf=NULL;
#  define FBUF_ARG  ,fbuf
#else
#  define FBUF_ARG
#endif

/* Fortran function macros are defined in inner.h */

/* These argument definitions are NOT very pretty...
 * Ideally, the calling sequence should change automatically,
 * i.e. be generated by mkinl. Oh well, later... /EL 000826
 */

#ifdef USE_THREADS
#  define THREAD_ARGS ,SCAL(cr->threadid), SCAL(cr->nthreads), \
                     &(nlist->count),nlist->mtx
#  define ASM_THREAD_ARGS ,cr->threadid, cr->nthreads, \
                           &(nlist->count),nlist->mtx
#else
#  define THREAD_ARGS
#  define ASM_THREAD_ARGS
#endif

#define COMMON_ARGS SCAL(nlist->nri),nlist->iinr,nlist->jindex, \
                    nlist->jjnr, nlist->shift,fr->shift_vec[0], \
                    fshift,nlist->gid ,x[0],f[0] \
                    FBUF_ARG THREAD_ARGS
#define ASM_COMMON_ARGS nlist->nri,nlist->iinr,nlist->jindex, \
                        nlist->jjnr, nlist->shift,fr->shift_vec[0], \
                        fshift,nlist->gid ,x[0],f[0] \
                        FBUF_ARG ASM_THREAD_ARGS

#ifdef VECTORIZE_RECIP
#  ifdef USE_VECTOR
#    define REC_BUF ,drbuf,buf1,buf2   
#  else /* no USE_VECTOR */
#    define REC_BUF ,drbuf,buf1
#  endif
#else  /* no VECTORIZE_RECIP */
#  define REC_BUF
#endif


#ifdef USE_VECTOR
#  define INVSQRT_BUF_TEMPL1 ,drbuf,buf1,buf2
#  define INVSQRT_BUF_TEMPL2
#else /* no USE_VECTOR */
#  define INVSQRT_BUF_TEMPL1 ,drbuf,buf1
#  define INVSQRT_BUF_TEMPL2 ,buf2
#endif


#ifdef VECTORIZE_INVSQRT
#  define INVSQRT_BUF1 INVSQRT_BUF_TEMPL1
#  define INVSQRT_BUF2 INVSQRT_BUF_TEMPL2
#else
#  define INVSQRT_BUF1
#  define INVSQRT_BUF2
#endif

#ifdef VECTORIZE_INVSQRT_S
#  define INVSQRT_S_BUF1 INVSQRT_BUF_TEMPL1
#  define INVSQRT_S_BUF2 INVSQRT_BUF_TEMPL2
#else
#  define INVSQRT_S_BUF1
#  define INVSQRT_S_BUF2
#endif

#ifdef VECTORIZE_INVSQRT_W
#  define INVSQRT_W_BUF1 INVSQRT_BUF_TEMPL1
#  define INVSQRT_W_BUF2 INVSQRT_BUF_TEMPL2
#else
#  define INVSQRT_W_BUF1
#  define INVSQRT_W_BUF2
#endif

#ifdef VECTORIZE_INVSQRT_WW
#  define INVSQRT_WW_BUF1 INVSQRT_BUF_TEMPL1
#  define INVSQRT_WW_BUF2 INVSQRT_BUF_TEMPL2
#else
#  define INVSQRT_WW_BUF1
#  define INVSQRT_WW_BUF2
#endif

#define LJ_ARGS         ,mdatoms->typeA,SCAL(fr->ntype),fr->nbfp,egnb
#define COUL_ARGS       ,mdatoms->chargeA,SCAL(fr->epsfac),egcoul
#define SOFTCORE_LJARGS ,mdatoms->typeA,SCAL(fr->ntype),fr->nbfp
#define RF_ARGS         ,SCAL(fr->k_rf),SCAL(fr->c_rf)
#define LJCTAB_ARGS     ,SCAL(fr->tabscale),fr->coulvdwtab
#define LJTAB_ARGS      ,SCAL(fr->tabscale),fr->vdwtab
#define COULTAB_ARGS    ,SCAL(fr->tabscale),fr->coultab
#define BHTAB_ARGS      ,SCAL(fr->tabscale_exp)
#define FREE_ARGS       ,SCAL(lambda),dvdlambda
#define FREE_CHARGEB    ,mdatoms->chargeB
#define FREE_TYPEB      ,mdatoms->typeB
#define SOFTCORE_ARGS   ,SCAL(fr->sc_alpha),SCAL(fr->sc_sigma6)
#define SOLMN_ARGS      ,nlist->nsatoms

#define ASM_LJ_ARGS      ,mdatoms->typeA,fr->ntype,fr->nbfp,egnb
#define ASM_COUL_ARGS    ,mdatoms->chargeA,fr->epsfac,egcoul
#define ASM_RF_ARGS      ,fr->k_rf,fr->c_rf
#define ASM_LJCTAB_ARGS  ,fr->tabscale,fr->coulvdwtab
#define ASM_LJTAB_ARGS   ,fr->tabscale,fr->vdwtab
#define ASM_COULTAB_ARGS ,fr->tabscale,fr->coultab


int cpu_capabilities = UNKNOWN_CPU;

void do_fnbf(FILE *log,t_commrec *cr,t_forcerec *fr,
	     rvec x[],rvec f[],t_mdatoms *mdatoms,
	     real egnb[],real egcoul[],rvec box_size,
	     t_nrnb *nrnb,real lambda,real *dvdlambda,
	     bool bLR,int eNL)
{
  t_nblist *nlist;
  real     *fshift,nav;
  int      i,i0,i1,nrnb_ind,sz;
  bool     bWater;
  FILE *fp;
#ifdef USE_LOCAL_BUFFERS
static int buflen=0;
static real *drbuf=NULL;
static real *buf1=NULL;
static real *buf2=NULL;
static real *_buf1=NULL;
static real *_buf2=NULL;
#endif

#ifdef USE_VECTOR
  if (fbuf == NULL)
    snew(fbuf,mdatoms->nr*3);
#endif
 

#ifdef USE_LOCAL_BUFFERS
  if (buflen==0) {
    buflen=VECTORIZATION_BUFLENGTH;
    snew(drbuf,3*buflen);
    snew(_buf1,buflen+31);
    snew(_buf2,buflen+31);
    /* use cache aligned buffer pointers */
    buf1=(real *) ( ( (unsigned long int)_buf1 + 31 ) & (~0x1f) );	 
    buf2=(real *) ( ( (unsigned long int)_buf2 + 31 ) & (~0x1f) );	 
    if(log)
        fprintf(log,"Using buffers of length %d for innerloop vectorization.\n",buflen);
  }
#endif

#if (defined USE_X86_SSE_AND_3DNOW || defined USE_X86_SSE2 || defined USE_PPC_ALTIVEC)
  if (cpu_capabilities == UNKNOWN_CPU) {
    cpu_capabilities = detect_cpu(log);
  }
#endif
  
  if (eNL >= 0) {
    i0 = eNL;
    i1 = i0+1;
  }
  else {
    i0 = 0;
    i1 = eNL_NR;
  }

  if (bLR)
    fshift = fr->fshift_twin[0];
  else
    fshift = fr->fshift[0];

  for(i=i0; (i<i1); i++) {
    if (bLR) 
      nlist  = &(fr->nlist_lr[i]);
    else
      nlist = &(fr->nlist_sr[i]);

    if (nlist->nri > 0) {
      nrnb_ind = nlist->il_code;

#ifdef USE_LOCAL_BUFFERS
      /* make sure buffers can hold the longest neighbourlist */
      if (nlist->solvent==esolWATERWATER)			
	sz = 9*nlist->maxlen;
      else if (nlist->solvent==esolWATER) 
	sz = 3*nlist->maxlen;
      else	
        sz = nlist->maxlen;

      if (sz>buflen) {
	buflen=(sz+100); /* use some extra size to avoid reallocating next step */
    	srenew(drbuf,3*buflen);
    	srenew(_buf1,buflen+31);
    	srenew(_buf2,buflen+31);
        /* make cache aligned buffer pointers */
        buf1=(real *) ( ( (unsigned long int)_buf1 + 31 ) & (~0x1f) );	 
        buf2=(real *) ( ( (unsigned long int)_buf2 + 31 ) & (~0x1f) );	 
      }	
#endif

      switch (nrnb_ind) { 
	case eNR_INL0100:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl0100_sse(ASM_COMMON_ARGS ASM_LJ_ARGS);	
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl0100_3dnow(ASM_COMMON_ARGS ASM_LJ_ARGS);
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl0100_sse2(ASM_COMMON_ARGS ASM_LJ_ARGS);
	  else
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl0100_altivec(ASM_COMMON_ARGS ASM_LJ_ARGS);	
	  else
#endif
	    FUNC(inl0100,INL0100)(COMMON_ARGS REC_BUF LJ_ARGS);
	break;
        case eNR_INL0110:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
          if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl0110_sse(ASM_COMMON_ARGS ASM_LJ_ARGS SOLMN_ARGS);
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl0110_3dnow(ASM_COMMON_ARGS ASM_LJ_ARGS SOLMN_ARGS);
	  else
#endif
            FUNC(inl0110,INL0110)(COMMON_ARGS REC_BUF LJ_ARGS SOLMN_ARGS);
        break;
	case eNR_INL0200: 
	  FUNC(inl0200,INL0200)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 LJ_ARGS);
	break;
	case eNR_INL0210:
          FUNC(inl0210,INL0210)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 LJ_ARGS SOLMN_ARGS);
        break;
	case eNR_INL0300:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
          if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl0300_sse(ASM_COMMON_ARGS ASM_LJ_ARGS ASM_LJTAB_ARGS);
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl0300_3dnow(ASM_COMMON_ARGS ASM_LJ_ARGS ASM_LJTAB_ARGS);	
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl0300_sse2(ASM_COMMON_ARGS ASM_LJ_ARGS ASM_LJTAB_ARGS);
	  else
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl0300_altivec(ASM_COMMON_ARGS ASM_LJ_ARGS ASM_LJTAB_ARGS);
	  else
#endif
	    FUNC(inl0300,INL0300)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 LJ_ARGS LJTAB_ARGS);
	break;
	case eNR_INL0310:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
            inl0310_sse(ASM_COMMON_ARGS ASM_LJ_ARGS ASM_LJTAB_ARGS SOLMN_ARGS);
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
            inl0310_3dnow(ASM_COMMON_ARGS ASM_LJ_ARGS ASM_LJTAB_ARGS SOLMN_ARGS);
	  else 
#endif
            FUNC(inl0310,INL0310)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 LJ_ARGS LJTAB_ARGS SOLMN_ARGS);
	break;
	case eNR_INL0301:
	  FUNC(inl0301,INL0301)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 LJ_ARGS LJTAB_ARGS FREE_ARGS FREE_TYPEB);
	break;
	case eNR_INL0302:
	  fatal_error(0,"Can't do softcore with the SPEC benchmark version");
	break;
	case eNR_INL0400:
	  FUNC(inl0400,INL0400)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 LJ_ARGS LJTAB_ARGS BHTAB_ARGS);
	break;
	case eNR_INL0410:
          FUNC(inl0410,INL0410)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 LJ_ARGS LJTAB_ARGS BHTAB_ARGS SOLMN_ARGS);
	break;
	case eNR_INL0401:
	  FUNC(inl0401,INL0401)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 LJ_ARGS LJTAB_ARGS BHTAB_ARGS FREE_ARGS FREE_TYPEB);
	break;
	case eNR_INL0402:
	  fatal_error(0,"Can't do softcore with the SPEC benchmark version");
	break;
	case eNR_INL1000:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl1000_sse(ASM_COMMON_ARGS ASM_COUL_ARGS);	
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl1000_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS);	
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl1000_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS);
	  else
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl1000_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS);	
	  else
#endif
	    FUNC(inl1000,INL1000)(COMMON_ARGS INVSQRT_BUF1 COUL_ARGS);
	break;
	case eNR_INL1010:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl1010_sse(ASM_COMMON_ARGS ASM_COUL_ARGS SOLMN_ARGS);	
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl1010_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS SOLMN_ARGS);	
	  else 
#endif
	    FUNC(inl1010,INL1010)(COMMON_ARGS INVSQRT_S_BUF1 COUL_ARGS SOLMN_ARGS);
 	break;
	case eNR_INL1020:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl1020_sse(ASM_COMMON_ARGS ASM_COUL_ARGS);
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl1020_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS);
	  else 
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl1020_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS);
	  else
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl1020_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS);	
	  else
#endif
	    FUNC(inl1020,INL1020)(COMMON_ARGS INVSQRT_W_BUF1 COUL_ARGS);
	break;
	case eNR_INL1030:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl1030_sse(ASM_COMMON_ARGS ASM_COUL_ARGS);
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl1030_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS);
	  else 
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl1030_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS);
	  else
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl1030_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS);	
	  else
#endif
	    FUNC(inl1030,INL1030)(COMMON_ARGS INVSQRT_WW_BUF1 COUL_ARGS);
	break;
	case eNR_INL1100:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl1100_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS);
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl1100_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS);
	  else 
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl1100_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS);
	  else
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl1100_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS);
	  else
#endif
	    FUNC(inl1100,INL1100)(COMMON_ARGS INVSQRT_BUF1 COUL_ARGS LJ_ARGS);
	break;
	case eNR_INL1110:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl1110_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS SOLMN_ARGS);
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl1110_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS SOLMN_ARGS);
	  else 
#endif
    	    FUNC(inl1110,INL1110)(COMMON_ARGS INVSQRT_BUF1 COUL_ARGS LJ_ARGS SOLMN_ARGS);
	break;
	case eNR_INL1120:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl1120_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS);
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl1120_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS);
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl1120_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS);
	  else
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl1120_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS);
	  else
#endif
	    FUNC(inl1120,INL1120)(COMMON_ARGS INVSQRT_W_BUF1 COUL_ARGS LJ_ARGS);
	break;
	case eNR_INL1130:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl1130_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS);		
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl1130_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS);		
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl1130_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS);		
	  else
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl1130_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS);
	  else
#endif
	    FUNC(inl1130,INL1130)(COMMON_ARGS INVSQRT_WW_BUF1 COUL_ARGS LJ_ARGS);
	break;
	case eNR_INL1200:
	  FUNC(inl1200,INL1200)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS LJ_ARGS);
	break;
	case eNR_INL1210:
	  FUNC(inl1210,INL1210)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 COUL_ARGS LJ_ARGS SOLMN_ARGS);
	break;
	case eNR_INL1220:
	  FUNC(inl1220,INL1220)(COMMON_ARGS INVSQRT_W_BUF1 INVSQRT_W_BUF2 COUL_ARGS LJ_ARGS);
	break;
	case eNR_INL1230:
	  FUNC(inl1230,INL1230)(COMMON_ARGS INVSQRT_WW_BUF1 INVSQRT_WW_BUF2 COUL_ARGS LJ_ARGS);
	break;
	case eNR_INL1300:
	  FUNC(inl1300,INL1300)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS LJ_ARGS LJTAB_ARGS);
	break;
	case eNR_INL1310:
	  FUNC(inl1310,INL1310)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 COUL_ARGS LJ_ARGS LJTAB_ARGS SOLMN_ARGS);
	break;
	case eNR_INL1320:
	  FUNC(inl1320,INL1320)(COMMON_ARGS INVSQRT_W_BUF1 INVSQRT_W_BUF2 COUL_ARGS LJ_ARGS LJTAB_ARGS);
	break;
	case eNR_INL1330:
	  FUNC(inl1330,INL1330)(COMMON_ARGS INVSQRT_WW_BUF1 INVSQRT_WW_BUF2 COUL_ARGS LJ_ARGS LJTAB_ARGS);
	break;
	case eNR_INL1400:
	  FUNC(inl1400,INL1400)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS LJ_ARGS LJTAB_ARGS BHTAB_ARGS);
	break;
	case eNR_INL1410:
	  FUNC(inl1410,INL1410)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 COUL_ARGS LJ_ARGS LJTAB_ARGS BHTAB_ARGS SOLMN_ARGS);
	break;
	case eNR_INL1420:
	  FUNC(inl1420,INL1420)(COMMON_ARGS INVSQRT_W_BUF1 INVSQRT_W_BUF2 COUL_ARGS LJ_ARGS LJTAB_ARGS BHTAB_ARGS);
	break;
	case eNR_INL1430:
	  FUNC(inl1430,INL1430)(COMMON_ARGS INVSQRT_WW_BUF1 INVSQRT_WW_BUF2 COUL_ARGS LJ_ARGS LJTAB_ARGS BHTAB_ARGS);
	break;
	case eNR_INL2000:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
          if(cpu_capabilities & X86_SSE_SUPPORT)	
	    inl2000_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS);	
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl2000_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS);	
	  else
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl2000_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS);	
	  else
#endif
	    FUNC(inl2000,INL2000)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS RF_ARGS);
	break;
	case eNR_INL2010:
	  FUNC(inl2010,INL2010)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 COUL_ARGS RF_ARGS SOLMN_ARGS);
	break;
	case eNR_INL2020:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
          if(cpu_capabilities & X86_SSE_SUPPORT)	
	    inl2020_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS);	
	  else	
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl2020_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS);	
	  else
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl2020_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS);	
	  else
#endif
	    FUNC(inl2020,INL2020)(COMMON_ARGS INVSQRT_W_BUF1 INVSQRT_W_BUF2 COUL_ARGS RF_ARGS);
	break;
	case eNR_INL2030:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
          if(cpu_capabilities & X86_SSE_SUPPORT)	
	    inl2030_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS);	
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl2030_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS);	
	  else
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl2030_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS);	
	  else
#endif
	    FUNC(inl2030,INL2030)(COMMON_ARGS INVSQRT_WW_BUF1 INVSQRT_WW_BUF2 COUL_ARGS RF_ARGS);
	break;
	case eNR_INL2100:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
          if(cpu_capabilities & X86_SSE_SUPPORT)	
	    inl2100_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS ASM_LJ_ARGS);	
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl2100_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS ASM_LJ_ARGS);	
	  else
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl2100_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS ASM_LJ_ARGS);	
	  else
#endif
	    FUNC(inl2100,INL2100)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS RF_ARGS LJ_ARGS);
	break;
	case eNR_INL2110:
	  FUNC(inl2110,INL2110)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 COUL_ARGS RF_ARGS LJ_ARGS SOLMN_ARGS);
	break;
	case eNR_INL2120:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
          if(cpu_capabilities & X86_SSE_SUPPORT)	
	    inl2120_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS ASM_LJ_ARGS);	
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl2120_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS ASM_LJ_ARGS);	
	  else
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl2120_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS ASM_LJ_ARGS);	
	  else
#endif
	    FUNC(inl2120,INL2120)(COMMON_ARGS INVSQRT_W_BUF1 INVSQRT_W_BUF2 COUL_ARGS RF_ARGS LJ_ARGS);
	break;
	case eNR_INL2130:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
          if(cpu_capabilities & X86_SSE_SUPPORT)	
	    inl2130_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS ASM_LJ_ARGS);	
	  else	
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl2130_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS ASM_LJ_ARGS);	
	  else	
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl2130_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_RF_ARGS ASM_LJ_ARGS);	
	  else
#endif
	    FUNC(inl2130,INL2130)(COMMON_ARGS INVSQRT_WW_BUF1 INVSQRT_WW_BUF2 COUL_ARGS RF_ARGS LJ_ARGS);
	break;
	case eNR_INL2200:
	  FUNC(inl2200,INL2200)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS RF_ARGS LJ_ARGS);
	break;
	case eNR_INL2210:
	  FUNC(inl2210,INL2210)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 COUL_ARGS RF_ARGS LJ_ARGS SOLMN_ARGS);
	break;
	case eNR_INL2220:
	  FUNC(inl2220,INL2220)(COMMON_ARGS INVSQRT_W_BUF1 INVSQRT_W_BUF2 COUL_ARGS RF_ARGS LJ_ARGS);
	break;
	case eNR_INL2230:
	  FUNC(inl2230,INL2230)(COMMON_ARGS INVSQRT_WW_BUF1 INVSQRT_WW_BUF2 COUL_ARGS RF_ARGS LJ_ARGS);
	break;
	case eNR_INL2300:
	  FUNC(inl2300,INL2300)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS RF_ARGS LJ_ARGS LJTAB_ARGS);
	break;
	case eNR_INL2310:
	  FUNC(inl2310,INL2310)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 COUL_ARGS RF_ARGS LJ_ARGS LJTAB_ARGS SOLMN_ARGS);
	break;
	case eNR_INL2320:
	  FUNC(inl2320,INL2320)(COMMON_ARGS INVSQRT_W_BUF1 INVSQRT_W_BUF2 COUL_ARGS RF_ARGS LJ_ARGS LJTAB_ARGS);
	break;
	case eNR_INL2330:
	  FUNC(inl2330,INL2330)(COMMON_ARGS INVSQRT_WW_BUF1 INVSQRT_WW_BUF2 COUL_ARGS RF_ARGS LJ_ARGS LJTAB_ARGS);
	break;
	case eNR_INL2400:
	  FUNC(inl2400,INL2400)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS RF_ARGS LJ_ARGS LJTAB_ARGS BHTAB_ARGS);
	break;
	case eNR_INL2410:
	  FUNC(inl2410,INL2410)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 COUL_ARGS RF_ARGS LJ_ARGS LJTAB_ARGS BHTAB_ARGS SOLMN_ARGS);
	break;
	case eNR_INL2420:
	  FUNC(inl2420,INL2420)(COMMON_ARGS INVSQRT_W_BUF1 INVSQRT_W_BUF2 COUL_ARGS RF_ARGS LJ_ARGS LJTAB_ARGS BHTAB_ARGS);
	break;
	case eNR_INL2430:
	  FUNC(inl2430,INL2430)(COMMON_ARGS INVSQRT_WW_BUF1 INVSQRT_WW_BUF2 COUL_ARGS RF_ARGS LJ_ARGS LJTAB_ARGS BHTAB_ARGS);
	break;
	case eNR_INL3000:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl3000_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_COULTAB_ARGS);
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl3000_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_COULTAB_ARGS);
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl3000_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_COULTAB_ARGS);
	  else
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl3000_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_COULTAB_ARGS);
	  else
#endif
	    FUNC(inl3000,INL3000)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS COULTAB_ARGS);
	break;
	case eNR_INL3001:
	  FUNC(inl3001,INL3001)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS COULTAB_ARGS FREE_ARGS FREE_CHARGEB);
	break;
	case eNR_INL3002:
	  fatal_error(0,"Can't do softcore with the SPEC benchmark version");
	break;
	case eNR_INL3010:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl3010_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_COULTAB_ARGS SOLMN_ARGS);		
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl3010_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_COULTAB_ARGS SOLMN_ARGS);		
	  else 
#endif
    	    FUNC(inl3010,INL3010)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 COUL_ARGS COULTAB_ARGS SOLMN_ARGS);
	break;
	case eNR_INL3020:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl3020_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_COULTAB_ARGS);		
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl3020_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_COULTAB_ARGS);		
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl3020_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_COULTAB_ARGS);		
	  else 	    
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl3020_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_COULTAB_ARGS);
	  else
#endif
	    FUNC(inl3020,INL3020)(COMMON_ARGS INVSQRT_W_BUF1 INVSQRT_W_BUF2 COUL_ARGS COULTAB_ARGS);
	break;
	case eNR_INL3030:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl3030_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_COULTAB_ARGS);		
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl3030_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_COULTAB_ARGS);		
	  else 
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl3030_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_COULTAB_ARGS);		
	  else 
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl3030_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_COULTAB_ARGS);
	  else
#endif
	    FUNC(inl3030,INL3030)(COMMON_ARGS INVSQRT_WW_BUF1 INVSQRT_WW_BUF2 COUL_ARGS COULTAB_ARGS);
	break;
	case eNR_INL3100:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT) 
	    inl3100_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_COULTAB_ARGS);
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl3100_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_COULTAB_ARGS);
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl3100_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_COULTAB_ARGS);
	  else 
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl3100_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_COULTAB_ARGS);
	  else
#endif
	    FUNC(inl3100,INL3100)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS LJ_ARGS COULTAB_ARGS);
	break;
	case eNR_INL3110:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl3110_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_COULTAB_ARGS SOLMN_ARGS);		
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl3110_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_COULTAB_ARGS SOLMN_ARGS);		
	  else 
#endif
    	    FUNC(inl3110,INL3110)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 COUL_ARGS LJ_ARGS COULTAB_ARGS SOLMN_ARGS);
	break;
	case eNR_INL3120:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl3120_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_COULTAB_ARGS);		
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl3120_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_COULTAB_ARGS);		
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl3120_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_COULTAB_ARGS);		
	  else  
#elif defined USE_PPC_ALTIVEC
          if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl3120_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_COULTAB_ARGS);
	  else
#endif
	    FUNC(inl3120,INL3120)(COMMON_ARGS INVSQRT_W_BUF1 INVSQRT_W_BUF2 COUL_ARGS LJ_ARGS COULTAB_ARGS);
	break;
	case eNR_INL3130:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl3130_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_COULTAB_ARGS);	
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl3130_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_COULTAB_ARGS);	
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl3130_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_COULTAB_ARGS);	
	  else 	    
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl3130_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_COULTAB_ARGS);
	  else
#endif
	    FUNC(inl3130,INL3130)(COMMON_ARGS INVSQRT_WW_BUF1 INVSQRT_WW_BUF2 COUL_ARGS LJ_ARGS COULTAB_ARGS);
	break;
	case eNR_INL3200:
	  FUNC(inl3200,INL3200)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS LJ_ARGS COULTAB_ARGS);
	break;
	case eNR_INL3210:
	  FUNC(inl3210,INL3210)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 COUL_ARGS LJ_ARGS COULTAB_ARGS SOLMN_ARGS);
	break;
	case eNR_INL3220:
	  FUNC(inl3220,INL3220)(COMMON_ARGS INVSQRT_W_BUF1 INVSQRT_W_BUF2 COUL_ARGS LJ_ARGS COULTAB_ARGS);
	break;
	case eNR_INL3230:
	  FUNC(inl3230,INL3230)(COMMON_ARGS INVSQRT_WW_BUF1 INVSQRT_WW_BUF2 COUL_ARGS LJ_ARGS COULTAB_ARGS);
	break;
	case eNR_INL3300:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl3300_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_LJCTAB_ARGS);
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl3300_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_LJCTAB_ARGS);
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl3300_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_LJCTAB_ARGS);
	  else 	    
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl3300_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_LJCTAB_ARGS);
	  else
#endif
	    FUNC(inl3300,INL3300)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS LJ_ARGS LJCTAB_ARGS);
	break;
	case eNR_INL3301:
	  FUNC(inl3301,INL3301)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS LJ_ARGS LJCTAB_ARGS FREE_ARGS FREE_CHARGEB FREE_TYPEB);
	break;
	case eNR_INL3302:
	  fatal_error(0,"Can't do softcore with the SPEC benchmark version");
		break;
	case eNR_INL3310:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl3310_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_LJCTAB_ARGS SOLMN_ARGS);		
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl3310_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_LJCTAB_ARGS SOLMN_ARGS);		
	  else 
#endif
    	    FUNC(inl3310,INL3310)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 COUL_ARGS LJ_ARGS LJCTAB_ARGS SOLMN_ARGS);
	break;
	case eNR_INL3320:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl3320_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_LJCTAB_ARGS);
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl3320_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_LJCTAB_ARGS);
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl3320_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_LJCTAB_ARGS);
	  else 	    
#elif defined USE_PPC_ALTIVEC
          if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl3320_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_LJCTAB_ARGS);
	  else
#endif
	    FUNC(inl3320,INL3320)(COMMON_ARGS INVSQRT_W_BUF1 INVSQRT_W_BUF2 COUL_ARGS LJ_ARGS LJCTAB_ARGS);
	break;
	case eNR_INL3330:
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
	  if(cpu_capabilities & X86_SSE_SUPPORT)
	    inl3330_sse(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_LJCTAB_ARGS);		
	  else if(cpu_capabilities & X86_3DNOW_SUPPORT)
	    inl3330_3dnow(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_LJCTAB_ARGS);		
	  else
#elif (defined USE_X86_SSE2 && defined DOUBLE)
	  if(cpu_capabilities & X86_SSE2_SUPPORT)
	    inl3330_sse2(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_LJCTAB_ARGS);		
	  else 	    
#elif defined USE_PPC_ALTIVEC
	  if(cpu_capabilities & PPC_ALTIVEC_SUPPORT)
	    inl3330_altivec(ASM_COMMON_ARGS ASM_COUL_ARGS ASM_LJ_ARGS ASM_LJCTAB_ARGS);
	  else
#endif
	    FUNC(inl3330,INL3330)(COMMON_ARGS INVSQRT_WW_BUF1 INVSQRT_WW_BUF2 COUL_ARGS LJ_ARGS LJCTAB_ARGS);
	break;
	case eNR_INL3400:
	  FUNC(inl3400,INL3400)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS LJ_ARGS LJCTAB_ARGS BHTAB_ARGS);
	break;
	case eNR_INL3401:
	  FUNC(inl3401,INL3401)(COMMON_ARGS INVSQRT_BUF1 INVSQRT_BUF2 COUL_ARGS LJ_ARGS LJCTAB_ARGS BHTAB_ARGS FREE_ARGS FREE_CHARGEB FREE_TYPEB);
	break;
	case eNR_INL3402:
	  fatal_error(0,"Can't do softcore with the SPEC benchmark version");
	break;
	case eNR_INL3410:
	  FUNC(inl3410,INL3410)(COMMON_ARGS INVSQRT_S_BUF1 INVSQRT_S_BUF2 COUL_ARGS LJ_ARGS LJCTAB_ARGS BHTAB_ARGS SOLMN_ARGS);
	break;
	case eNR_INL3420:
	  FUNC(inl3420,INL3420)(COMMON_ARGS INVSQRT_W_BUF1 INVSQRT_W_BUF2 COUL_ARGS LJ_ARGS LJCTAB_ARGS BHTAB_ARGS);
	break;
	case eNR_INL3430:
	  FUNC(inl3430,INL3430)(COMMON_ARGS INVSQRT_WW_BUF1 INVSQRT_WW_BUF2 COUL_ARGS LJ_ARGS LJCTAB_ARGS BHTAB_ARGS);
	break;
	case eNR_INLNONE:
	fatal_error(0,"nrnb_ind is \"NONE\", bad selection made in ns.c");
      default:
	fatal_error(0,"No function corresponding to %s in %s `line' %d",
		    nrnb_str(nrnb_ind),__FILE__,__LINE__);
      }
      /* Mega flops accounting */
      if (nlist->solvent==esolWATER) 
        inc_nrnb(nrnb,eNR_INL_IATOM,3*nlist->nri);
      else if (nlist->solvent==esolWATERWATER)
        inc_nrnb(nrnb,eNR_INL_IATOM,9*nlist->nri);
      else if (nlist->solvent!=esolMNO)
       inc_nrnb(nrnb,eNR_INL_IATOM,nlist->nri);


      if (nlist->solvent==esolMNO) {
	switch(nrnb_ind) {
	case eNR_INL1110:
	case eNR_INL1210:
	case eNR_INL1310:
	case eNR_INL1410:
	case eNR_INL2110:
	case eNR_INL2210:
	case eNR_INL2310:
	case eNR_INL2410:
	case eNR_INL3110:
	case eNR_INL3210:
	case eNR_INL3310:
	case eNR_INL3410:
	  /* vdwc loops */
	  nav = fr->nMNOav[0];
	  inc_nrnb(nrnb,eNR_INL_IATOM,nav*nlist->nri);
	  inc_nrnb(nrnb,nrnb_ind,nav*nlist->nrj);
          break;
	case eNR_INL1010:
	case eNR_INL2010:
	case eNR_INL3010:
	  /* coul loops */
	  nav = fr->nMNOav[0];
	  inc_nrnb(nrnb,eNR_INL_IATOM,nav*nlist->nri);
	  inc_nrnb(nrnb,nrnb_ind,nav*nlist->nrj);
          break;
	case eNR_INL0110:
	case eNR_INL0210:
	case eNR_INL0310:
	case eNR_INL0410:
	  /* vdw loops */
	  nav = fr->nMNOav[0];
	  inc_nrnb(nrnb,eNR_INL_IATOM,nav*nlist->nri);
	  inc_nrnb(nrnb,nrnb_ind,nav*nlist->nrj);
          break;
	default:
	  fatal_error(0,"MFlops accounting wrong in %s, %d, nrnb_ind = %d",
		      __FILE__,__LINE__,nrnb_ind);
	}	
      } 
      else 
        inc_nrnb(nrnb,nrnb_ind,nlist->nrj);	
    }
  }
}

static real dist2(rvec x,rvec y)
{
  rvec dx;
  
  rvec_sub(x,y,dx);
  
  return iprod(dx,dx);
}

static real *mk_14parm(int ntype,int nbonds,t_iatom iatoms[],
		       t_iparams *iparams,int type[])
{
  /* This routine fills a matrix with interaction parameters for
   * 1-4 interaction. It is assumed that these are atomtype dependent
   * only... (but this is checked for...)
   */
  real *nbfp,c6sav,c12sav;
  int  i,ip,ti,tj;
  
  snew(nbfp,2*ntype*ntype);
  for(i=0; (i<nbonds); i+= 3) {
    ip = iatoms[i];
    ti = type[iatoms[i+1]];
    tj = type[iatoms[i+2]];
    c6sav  = C6(nbfp,ntype,ti,tj);
    c12sav = C12(nbfp,ntype,ti,tj);
    C6(nbfp,ntype,ti,tj)  = iparams[ip].lj14.c6A;
    C12(nbfp,ntype,ti,tj) = iparams[ip].lj14.c12A;
    if (fabs(c6sav)>GMX_REAL_MIN || fabs(c12sav)>GMX_REAL_MIN) {
      if ( (fabs(c6sav  -  C6(nbfp,ntype,ti,tj)) > GMX_REAL_MIN) || 
	   (fabs(c12sav - C12(nbfp,ntype,ti,tj)) > GMX_REAL_MIN)) {
	fatal_error(0,"Force field inconsistency: 1-4 interaction parameters "
		    "for atoms %d-%d not the same as for other atoms "
		    "with the same atom type",iatoms[i+1],iatoms[i+2]);
      }
    }
  }
	


  return nbfp;
}



real do_14(int nbonds,t_iatom iatoms[],t_iparams *iparams,
	   rvec x[],rvec f[],t_forcerec *fr,t_graph *g,
	   matrix box,real lambda,real *dvdlambda,
	   t_mdatoms *md,int ngrp,real egnb[],real egcoul[])
{
  static    real *nbfp14=NULL;
  static    bool bWarn=FALSE;
  real      eps;
  real      r2,rtab2;
  rvec      fi,fj;
  int       ai,aj,itype;
  t_iatom   *ia0,*iatom;
  int       gid,shift14;
  int       j_index[] = { 0, 1 };
  int       i1=1,i3=3,si,i0;
  ivec      dt;
#ifdef USE_VECTOR
  if (fbuf == NULL)
    snew(fbuf,md->nr*3);
#endif  

/* We don't do SSE or altivec here, due to large overhead for 4-fold unrolling on short lists */
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
 if(cpu_capabilities==UNKNOWN_CPU) 
	cpu_capabilities=detect_cpu(NULL);
#endif

  if (nbfp14 == NULL) {
    nbfp14 = mk_14parm(fr->ntype,nbonds,iatoms,iparams,md->typeA);
    if (debug)
      pr_rvec(debug,0,"nbfp14",nbfp14,sqr(fr->ntype));
  }
  shift14 = CENTRAL;
  
  /* Reaction field stuff */  
  eps    = fr->epsfac*fr->fudgeQQ;
  
  rtab2 = sqr(fr->rtab);
    
  ia0=iatoms;

  for(iatom=ia0; (iatom<ia0+nbonds); iatom+=3) {
    itype = iatom[0];
    ai    = iatom[1];
    aj    = iatom[2];
   
    r2    = distance2(x[ai],x[aj]);
    copy_rvec(f[ai],fi);
    copy_rvec(f[aj],fj);

    
/* We do not check if the neighbourlists fit in the buffer here, since I cant imagine
 * a particle having so many 1-4 interactions :-) /EL 
 */
    
    if (r2 >= rtab2) {
      if (!bWarn && log) {
          fprintf(stderr,"Warning: 1-4 interaction at distance larger than %g\n",
                  rtab2);
          fprintf(stderr,"These are ignored for the rest of the simulation\n"
                  "turn on -debug for more information\n");
          bWarn = TRUE;
      }
      if (debug) 
        fprintf(debug,"%8f %8f %8f\n%8f %8f %8f\n1-4 (%d,%d) interaction not within cut-off! r=%g. Ignored",
	      	x[ai][XX],x[ai][YY],x[ai][ZZ],
		x[aj][XX],x[aj][YY],x[aj][ZZ],
		(int)ai+1,(int)aj+1,sqrt(r2));
    }
    else {
      gid  = GID(md->cENER[ai],md->cENER[aj],ngrp);
#ifdef DEBUG
      fprintf(debug,"LJ14: grp-i=%2d, grp-j=%2d, ngrp=%2d, GID=%d\n",
	      md->cENER[ai],md->cENER[aj],ngrp,gid);
#endif
      
      if (md->bPerturbed[ai] || md->bPerturbed[aj]) {
	int  tiA,tiB,tjA,tjB;
	real nbfp[18];
	
	/* Save old types */
	tiA = md->typeA[ai];
	tiB = md->typeB[ai];
	tjA = md->typeA[aj];
	tjB = md->typeB[aj];
	md->typeA[ai] = 0;
	md->typeB[ai] = 1;
	md->typeA[aj] = 2;
	md->typeB[aj] = 3;
	
	/* Set nonbonded params */
	C6(nbfp,4,0,2)  = iparams[itype].lj14.c6A;
	C6(nbfp,4,1,2)  = iparams[itype].lj14.c6B;
	C12(nbfp,4,0,2) = iparams[itype].lj14.c12A;
	C12(nbfp,4,1,2) = iparams[itype].lj14.c12B;
	
#undef COMMON_ARGS
#define COMMON_ARGS SCAL(i1),&ai,j_index,&aj,&shift14,fr->shift_vec[0],fr->fshift[0],&gid ,x[0],f[0]
	
	if(fr->sc_alpha>0)
	  fatal_error(0,"Can't do softcore with the SPEC benchmark version");
	else
#if (defined VECTORIZE_INVSQRT || defined VECTORIZE_INVSQRT_S || defined VECTORIZE_INVSQRT_W || defined VECTORIZE_INVSQRT_WW || defined USE_THREADS)
	FUNC(inl3301n,INL3301N)(COMMON_ARGS FBUF_ARG /* special version without some optimizations */
#else	
	FUNC(inl3301,INL3301)(COMMON_ARGS FBUF_ARG /* use normal innerloop */
#endif
			      ,md->chargeA,SCAL(eps),egcoul
			      ,md->typeA,SCAL(i3),nbfp,egnb,
			      SCAL(fr->tabscale),fr->coulvdw14tab,
			      SCAL(lambda),dvdlambda,md->chargeB,md->typeB);
		 /* Restore old types */
	md->typeA[ai] = tiA;
	md->typeB[ai] = tiB;
	md->typeA[aj] = tjA;
	md->typeB[aj] = tjB;
	}
    else 
#if (defined VECTORIZE_INVSQRT || defined VECTORIZE_INVSQRT_S || defined VECTORIZE_INVSQRT_W || defined VECTORIZE_INVSQRT_WW || defined USE_THREADS)
	FUNC(inl3300n,INL3300N)(COMMON_ARGS FBUF_ARG /* special version without some optimizations */
#else	
#if (defined USE_X86_SSE_AND_3DNOW && !defined DOUBLE)
				if(cpu_capabilities & X86_3DNOW_SUPPORT)
	inl3300_3dnow(i1,&ai,j_index,&aj,&shift14,fr->shift_vec[0],fr->fshift[0],
		      &gid ,x[0],f[0] FBUF_ARG
		      ,md->chargeA,eps,egcoul,md->typeA,fr->ntype,
		     nbfp14,egnb,fr->tabscale,fr->coulvdw14tab);
        else
#endif /* 3dnow */
 	  FUNC(inl3300,INL3300)(COMMON_ARGS FBUF_ARG  /* use normal innerloop */
#endif
                     ,md->chargeA,SCAL(eps),egcoul,md->typeA,SCAL(fr->ntype),
		     nbfp14,egnb,SCAL(fr->tabscale),fr->coulvdw14tab);

    /* Now determine the 1-4 force in order to add it to the fshift array 
     * Actually we are first computing minus the force.
     */

    rvec_sub(f[ai],fi,fi);
    /*rvec_sub(f[aj],fj,fj);  */

    ivec_sub(SHIFT_IVEC(g,ai),SHIFT_IVEC(g,aj),dt);    
    si=IVEC2IS(dt);	

    rvec_inc(fr->fshift[si],fi);
    rvec_dec(fr->fshift[CENTRAL],fi);
  }	
  }
  return 0.0;
}

435-gromacs

Exec Time : 1.131085e+12 cycles

Matching : 77.9%

__invivo__ns_ns5_core_1403

Real time: 3.573727e+11 -- Predicted time: 3.640046e+11

Callcount: 701

__invivo__innerf_inl1130__3931

Real time: 7.948704e+11 -- Predicted time: 7.911601e+11

Callcount: 88198

invivons_ns5_core_1403

invivoinnerf_inl1130__3931