444-namd Report

**444-namd**
Exec Time (%)	Codelet Name	Error (%)
65.8	ComputeList__ZN11ComputeList11runComput...	100.0
13.2	ComputeNonbondedUtil___ComputeNonbonded...	4.6
10.7	ComputeNonbondedUtil___ComputeNonbonded...	4.2
9.9	ComputeNonbondedUtil___ComputeNonbonded...	0.6
11.9	ComputeNonbondedUtil___ComputeNonbonded...	7.9
10.4	ComputeNonbondedUtil___ComputeNonbonded...	5.3
9.7	ComputeNonbondedUtil___ComputeNonbonded...	4.4
33.3	ComputeList__ZN11ComputeList11runComput...	100.0
5.2	ComputeNonbondedUtil___ComputeNonbonded...	5.6
5.3	ComputeNonbondedUtil___ComputeNonbonded...	5.9
4.6	ComputeNonbondedUtil___ComputeNonbonded...	3.3
7.1	ComputeNonbondedUtil___ComputeNonbonded...	4.3
4.6	ComputeNonbondedUtil___ComputeNonbonded...	3.2
6.3	ComputeNonbondedUtil___ComputeNonbonded...	6.9

Exec Time : 8.527819e+10 cycles

Matching : 98.9%

                CODE NOT FOUND -> THIS CODELET NOT IN regions.csv?

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil16calc_pair_energyEP9nonbonded_321

Real time: 9.132636e+09 -- Predicted time: 9.539336e+09

Callcount: 5616

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
2467	### 1	3821.08950189531	9.154720e+05	8.716240e+05	4.7
1776	### 2	1289.38751790869	4.685353e+06	4.374972e+06	6.6

                CODE NOT FOUND -> THIS CODELET NOT IN regions.csv?

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil19calc_pair_fullelectEP9nonbonded_321

Real time: 1.019837e+10 -- Predicted time: 1.107363e+10

Callcount: 5616

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
721	### 1	3778.40623772882	1.028501e+06	9.575280e+05	6.9
647	### 2	1287.68895666406	5.581730e+06	5.100524e+06	8.6

                CODE NOT FOUND -> THIS CODELET NOT IN regions.csv?

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil16calc_self_energyEP9nonbonded_321

Real time: 4.470480e+09 -- Predicted time: 4.740012e+09

Callcount: 432

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
139	### 1	68.920216574992	1.087678e+07	1.026674e+07	5.6
273	### 2	76.0601366927147	1.118956e+07	1.056560e+07	5.5
127	### 3	43.6280420827816	9.576117e+06	9.034764e+06	5.6
359	### 4	67.6641104611249	1.022853e+07	9.683624e+06	5.3
6	### 5	45.0445026856359	1.162129e+07	1.095979e+07	5.6
166	### 6	51.0320737990333	1.049844e+07	9.940076e+06	5.3
165	### 7	45.0114122309667	1.198550e+07	1.134432e+07	5.3
44	### 8	34.4862666158504	1.248886e+07	1.184923e+07	5.1

                CODE NOT FOUND -> THIS CODELET NOT IN regions.csv?

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil26calc_self_energy_fullelectEP9nonbonded_321

Real time: 6.098057e+09 -- Predicted time: 6.373492e+09

Callcount: 432

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
322	### 1	69.092468233355	1.410932e+07	1.344492e+07	4.7
194	### 2	52.9558244087889	1.510980e+07	1.438505e+07	4.7
213	### 3	42.849836166325	1.274996e+07	1.213182e+07	4.8
122	### 4	61.7225142406198	1.374546e+07	1.305702e+07	5.0
114	### 5	78.0026019361222	1.459249e+07	1.397267e+07	4.2
294	### 6	42.9959872053159	1.552347e+07	1.480365e+07	4.6
83	### 7	50.1438134298141	1.618386e+07	1.531220e+07	5.3
63	### 8	28.150540962818	1.689046e+07	1.603659e+07	5.0
231	### 9	6.08591224531134	1.824855e+07	1.729877e+07	5.2

                CODE NOT FOUND -> THIS CODELET NOT IN regions.csv?

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil25calc_self_merge_fullelectEP9nonbonded_321

Real time: 3.996332e+09 -- Predicted time: 4.132010e+09

Callcount: 432

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
29	### 1	68.0144807779966	9.426941e+06	8.906980e+06	5.5
144	### 2	73.9600864957301	9.801950e+06	9.187968e+06	6.2
365	### 3	33.9118604529171	8.200028e+06	7.777848e+06	5.1
18	### 4	81.0171481617212	9.029367e+06	8.579112e+06	4.9
344	### 5	40.8958729654131	1.009001e+07	9.512496e+06	5.7
304	### 6	45.1177118460032	1.028660e+07	9.762280e+06	5.0
413	### 7	39.9214105944827	8.662944e+06	8.253428e+06	4.7
130	### 8	43.0750585912443	1.075552e+07	1.022678e+07	4.9
57	### 9	5.91135315782005	1.190883e+07	1.133225e+07	4.8

                CODE NOT FOUND -> THIS CODELET NOT IN regions.csv?

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil9calc_selfEP9nonbonded_321

Real time: 3.998277e+09 -- Predicted time: 4.138374e+09

Callcount: 432

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
340	### 1	80.870194847991	9.497667e+06	9.182748e+06	3.3
120	### 2	79.0333436820077	9.763101e+06	9.482696e+06	2.8
205	### 3	45.6501060562453	8.338751e+06	8.116448e+06	2.6
23	### 4	105.882329004935	8.973317e+06	8.748732e+06	2.5
197	### 5	70.0226462178907	1.025338e+07	9.931548e+06	3.1
63	### 6	50.4003499834745	1.091134e+07	1.051707e+07	3.6

                CODE NOT FOUND -> THIS CODELET NOT IN regions.csv?

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil32calc_pair_energy_merge_fullelectEP9nonbonded_321

Real time: 8.936552e+09 -- Predicted time: 9.440031e+09

Callcount: 5616

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
2722	### 1	3815.6197224669	9.121990e+05	8.673560e+05	4.9
625	### 2	1287.1738054534	4.629854e+06	4.366008e+06	5.6

                CODE NOT FOUND -> THIS CODELET NOT IN regions.csv?

invivoComputeNonbondedUtil___ComputeNonbondedBase_fake__ZN20ComputeNonbondedUtil4fakeEP9nonbonded_321

Real time: 1.126462e+10 -- Predicted time: 1.182001e+10

Callcount: 5616

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
3007	### 1	3751.30421786394	1.097159e+06	1.027724e+06	6.3
3740	### 2	1289.12905190809	5.976307e+06	5.680040e+06	4.9

                CODE NOT FOUND -> THIS CODELET NOT IN regions.csv?

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil25calc_pair_merge_fullelectEP9nonbonded_321

Real time: 8.506055e+09 -- Predicted time: 8.447150e+09

Callcount: 5616

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
1204	### 1	3832.17407380729	8.313690e+05	8.329800e+05	0.1
3833	### 2	1291.10777782472	4.074950e+06	4.071524e+06	0.0

                CODE NOT FOUND -> THIS CODELET NOT IN regions.csv?

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil32calc_self_energy_merge_fullelectEP9nonbonded_321

Real time: 4.563077e+09 -- Predicted time: 4.853630e+09

Callcount: 432

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
48	### 1	62.0105051937684	1.079400e+07	9.961168e+06	7.7
208	### 2	61.9899803102899	1.149842e+07	1.056999e+07	8.0
271	### 3	35.8242355698725	9.676938e+06	8.880864e+06	8.2
392	### 4	51.0257213681559	1.061018e+07	9.686732e+06	8.7
117	### 5	65.9835508173286	1.121221e+07	1.029133e+07	8.2
108	### 6	44.0969052877116	1.188711e+07	1.091656e+07	8.1
163	### 7	33.9891272863009	1.022418e+07	9.376500e+06	8.2
386	### 8	42.8752274871164	1.230340e+07	1.138966e+07	7.4
94	### 9	34.478098032885	1.288970e+07	1.183154e+07	8.2

                CODE NOT FOUND -> THIS CODELET NOT IN regions.csv?

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil9calc_pairEP9nonbonded_321

Real time: 8.338876e+09 -- Predicted time: 8.726551e+09

Callcount: 5616

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
1310	### 1	3839.70556413492	8.598490e+05	8.495840e+05	1.1
11	### 2	1292.20128605517	4.198250e+06	4.212572e+06	0.3

                /**
***  Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003 by
***  The Board of Trustees of the University of Illinois.
***  All rights reserved.
**/

#include "ComputeList.h"
#include "Compute.h"
#include "PatchList.h"

ComputeList::ComputeList() {
  numSelfComputes = 0;
  selfComputes = 0;
  numPairComputes = 0;
  pairComputes = 0;
}

ComputeList::~ComputeList() {
  delete [] selfComputes;
  delete [] pairComputes;
}

int ComputeList::readfile(FILE *file, PatchList *patchList) {

  char buf[1024];

  if ( ! fgets(buf,1024,file) || strcmp(buf,"COMPUTEPAIR_BEGIN\n") ) {
    printf("Missing COMPUTEPAIR_BEGIN\n");
    return -1;
  }

  if ( fscanf(file,"%d\n",&numPairComputes) != 1 ) {
    printf("numPairComputes read error\n");
    return -2;
  }

  pairComputes = new PairCompute[numPairComputes];

  int i;
  for ( i=0; i<numPairComputes; ++i ) {
    int p1,i1,p2,i2;
    p1=i1=p2=i2=0;
    if ( fscanf(file,"%d %d %d %d\n",&p1,&i1,&p2,&i2) != 4 ) {
      printf("paircompute read error\n");
      return -3;
    }
    pairComputes[i].patchId1 = p1;
    pairComputes[i].image1 = i1;
    pairComputes[i].patchId2 = p2;
    pairComputes[i].image2 = i2;
  }

  if ( ! fgets(buf,1024,file) || strcmp(buf,"COMPUTEPAIR_END\n") ) {
    printf("Missing COMPUTEPAIR_END\n");
    return -4;
  }

  numSelfComputes = patchList->numPatches;
  selfComputes = new SelfCompute[numSelfComputes];
  for ( i=0; i<numSelfComputes; ++i ) {
    selfComputes[i].patchId = i;
  }

  return 0;
}

void ComputeList::runComputes(PatchList *patchList) {

  int i;

  for ( i=0; i<numSelfComputes; ++i ) {
    selfComputes[i].doWork(patchList);
  }

  for ( i=0; i<numPairComputes; ++i ) {
    pairComputes[i].doWork(patchList);
  }

}

invivoComputeList__ZN11ComputeList11runComputesEP9PatchList_71

Real time: 2.840744e+10 -- Predicted time: 0.000000e+00

Callcount: 18

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
3	### 1	6.02400499568088	0.000000e+00	1.495647e+09	100.0
14	### 2	2.99966661026369	0.000000e+00	2.026205e+09	100.0
16	### 3	3.0001398148122	0.000000e+00	1.366436e+09	100.0
11	### 4	3.0021552720672	0.000000e+00	1.804184e+09	100.0
18	### 5	3.00004932628908	0.000000e+00	1.266100e+09	100.0

                /**
***  Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003 by
***  The Board of Trustees of the University of Illinois.
***  All rights reserved.
**/

#include "ComputeList.h"
#include "Compute.h"
#include "PatchList.h"

ComputeList::ComputeList() {
  numSelfComputes = 0;
  selfComputes = 0;
  numPairComputes = 0;
  pairComputes = 0;
}

ComputeList::~ComputeList() {
  delete [] selfComputes;
  delete [] pairComputes;
}

int ComputeList::readfile(FILE *file, PatchList *patchList) {

  char buf[1024];

  if ( ! fgets(buf,1024,file) || strcmp(buf,"COMPUTEPAIR_BEGIN\n") ) {
    printf("Missing COMPUTEPAIR_BEGIN\n");
    return -1;
  }

  if ( fscanf(file,"%d\n",&numPairComputes) != 1 ) {
    printf("numPairComputes read error\n");
    return -2;
  }

  pairComputes = new PairCompute[numPairComputes];

  int i;
  for ( i=0; i<numPairComputes; ++i ) {
    int p1,i1,p2,i2;
    p1=i1=p2=i2=0;
    if ( fscanf(file,"%d %d %d %d\n",&p1,&i1,&p2,&i2) != 4 ) {
      printf("paircompute read error\n");
      return -3;
    }
    pairComputes[i].patchId1 = p1;
    pairComputes[i].image1 = i1;
    pairComputes[i].patchId2 = p2;
    pairComputes[i].image2 = i2;
  }

  if ( ! fgets(buf,1024,file) || strcmp(buf,"COMPUTEPAIR_END\n") ) {
    printf("Missing COMPUTEPAIR_END\n");
    return -4;
  }

  numSelfComputes = patchList->numPatches;
  selfComputes = new SelfCompute[numSelfComputes];
  for ( i=0; i<numSelfComputes; ++i ) {
    selfComputes[i].patchId = i;
  }

  return 0;
}

void ComputeList::runComputes(PatchList *patchList) {

  int i;

  for ( i=0; i<numSelfComputes; ++i ) {
    selfComputes[i].doWork(patchList);
  }

  for ( i=0; i<numPairComputes; ++i ) {
    pairComputes[i].doWork(patchList);
  }

}

invivoComputeList__ZN11ComputeList11runComputesEP9PatchList_75

Real time: 5.612198e+10 -- Predicted time: 0.000000e+00

Callcount: 18

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
1	### 1	6.00041769021536	0.000000e+00	2.984336e+09	100.0
2	### 2	2.99886977393523	0.000000e+00	3.756972e+09	100.0
4	### 3	2.99786047624492	0.000000e+00	2.797258e+09	100.0
5	### 4	2.99751183481916	0.000000e+00	3.436018e+09	100.0
6	### 5	2.99863730526651	0.000000e+00	2.726233e+09	100.0

                CODE NOT FOUND -> THIS CODELET NOT IN regions.csv?

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil19calc_self_fullelectEP9nonbonded_321

Real time: 5.455453e+09 -- Predicted time: 5.864490e+09

Callcount: 432

Invocation	Cluster	Part	Invitro (cycles)	Invivo (cycles)	Error (%)
167	### 1	117.996229730718	1.281334e+07	1.187289e+07	7.3
10	### 2	114.891064962338	1.359358e+07	1.260946e+07	7.2
66	### 3	48.7620257985613	1.186926e+07	1.094356e+07	7.7
243	### 4	67.1006391988006	1.410767e+07	1.320340e+07	6.4
242	### 5	83.8036227240415	1.509934e+07	1.416304e+07	6.2

444-namd

Exec Time : 8.527819e+10 cycles

Matching : 98.9%

__invivo__ComputeNonbondedUtil___ComputeNonbondedBase__ZN20ComputeNonbondedUtil16calc_pair_energyEP9nonbonded_321

Real time: 9.132636e+09 -- Predicted time: 9.539336e+09

Callcount: 5616

__invivo__ComputeNonbondedUtil___ComputeNonbondedBase__ZN20ComputeNonbondedUtil19calc_pair_fullelectEP9nonbonded_321

Real time: 1.019837e+10 -- Predicted time: 1.107363e+10

Callcount: 5616

__invivo__ComputeNonbondedUtil___ComputeNonbondedBase__ZN20ComputeNonbondedUtil16calc_self_energyEP9nonbonded_321

Real time: 4.470480e+09 -- Predicted time: 4.740012e+09

Callcount: 432

__invivo__ComputeNonbondedUtil___ComputeNonbondedBase__ZN20ComputeNonbondedUtil26calc_self_energy_fullelectEP9nonbonded_321

Real time: 6.098057e+09 -- Predicted time: 6.373492e+09

Callcount: 432

__invivo__ComputeNonbondedUtil___ComputeNonbondedBase__ZN20ComputeNonbondedUtil25calc_self_merge_fullelectEP9nonbonded_321

Real time: 3.996332e+09 -- Predicted time: 4.132010e+09

Callcount: 432

__invivo__ComputeNonbondedUtil___ComputeNonbondedBase__ZN20ComputeNonbondedUtil9calc_selfEP9nonbonded_321

Real time: 3.998277e+09 -- Predicted time: 4.138374e+09

Callcount: 432

__invivo__ComputeNonbondedUtil___ComputeNonbondedBase__ZN20ComputeNonbondedUtil32calc_pair_energy_merge_fullelectEP9nonbonded_321

Real time: 8.936552e+09 -- Predicted time: 9.440031e+09

Callcount: 5616

__invivo__ComputeNonbondedUtil___ComputeNonbondedBase_fake__ZN20ComputeNonbondedUtil4fakeEP9nonbonded_321

Real time: 1.126462e+10 -- Predicted time: 1.182001e+10

Callcount: 5616

__invivo__ComputeNonbondedUtil___ComputeNonbondedBase__ZN20ComputeNonbondedUtil25calc_pair_merge_fullelectEP9nonbonded_321

Real time: 8.506055e+09 -- Predicted time: 8.447150e+09

Callcount: 5616

__invivo__ComputeNonbondedUtil___ComputeNonbondedBase__ZN20ComputeNonbondedUtil32calc_self_energy_merge_fullelectEP9nonbonded_321

Real time: 4.563077e+09 -- Predicted time: 4.853630e+09

Callcount: 432

__invivo__ComputeNonbondedUtil___ComputeNonbondedBase__ZN20ComputeNonbondedUtil9calc_pairEP9nonbonded_321

Real time: 8.338876e+09 -- Predicted time: 8.726551e+09

Callcount: 5616

__invivo__ComputeList__ZN11ComputeList11runComputesEP9PatchList_71

Real time: 2.840744e+10 -- Predicted time: 0.000000e+00

Callcount: 18

__invivo__ComputeList__ZN11ComputeList11runComputesEP9PatchList_75

Real time: 5.612198e+10 -- Predicted time: 0.000000e+00

Callcount: 18

__invivo__ComputeNonbondedUtil___ComputeNonbondedBase__ZN20ComputeNonbondedUtil19calc_self_fullelectEP9nonbonded_321

Real time: 5.455453e+09 -- Predicted time: 5.864490e+09

Callcount: 432

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil16calc_pair_energyEP9nonbonded_321

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil19calc_pair_fullelectEP9nonbonded_321

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil16calc_self_energyEP9nonbonded_321

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil26calc_self_energy_fullelectEP9nonbonded_321

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil25calc_self_merge_fullelectEP9nonbonded_321

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil9calc_selfEP9nonbonded_321

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil32calc_pair_energy_merge_fullelectEP9nonbonded_321

invivoComputeNonbondedUtil___ComputeNonbondedBase_fake__ZN20ComputeNonbondedUtil4fakeEP9nonbonded_321

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil25calc_pair_merge_fullelectEP9nonbonded_321

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil32calc_self_energy_merge_fullelectEP9nonbonded_321

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil9calc_pairEP9nonbonded_321

invivoComputeList__ZN11ComputeList11runComputesEP9PatchList_71

invivoComputeList__ZN11ComputeList11runComputesEP9PatchList_75

invivoComputeNonbondedUtil_ComputeNonbondedBaseZN20ComputeNonbondedUtil19calc_self_fullelectEP9nonbonded_321