moebiusband/MD-Bench
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Restructure timing and instrumentation. Add performance metric.

Browse Source
This commit is contained in:
Jan Eitzinger
2021-04-15 14:55:02 +02:00
parent 35273c491b
commit 06ba3b2726
6 changed files with 33 additions and 21 deletions
Download Patch File Download Diff File Expand all files Collapse all files

12
src/force.c
View File

@@ -39,9 +39,8 @@ double computeForce(
MD_FLOAT sigma6 = param->sigma6;
MD_FLOAT epsilon = param->epsilon;
MD_FLOAT* fx = atom->fx; MD_FLOAT* fy = atom->fy; MD_FLOAT* fz = atom->fz;
MD_FLOAT S, E;
double S, E;
S = getTimeStamp();
for(int i = 0; i < Nlocal; i++) {
fx[i] = 0.0;
fy[i] = 0.0;
@@ -49,7 +48,7 @@ double computeForce(
}
if(profile) {
LIKWID_MARKER_START("force");
// LIKWID_MARKER_START("force");
}
#pragma omp parallel for
@@ -64,6 +63,8 @@ double computeForce(
MD_FLOAT fiy = 0;
MD_FLOAT fiz = 0;
// printf("%d: %d\n", i, numneighs);
for(int k = 0; k < numneighs; k++) {
int j = neighs[k];
MD_FLOAT delx = xtmp - atom_x(j);
@@ -87,9 +88,8 @@ double computeForce(
}
if(profile) {
LIKWID_MARKER_STOP("force");
// LIKWID_MARKER_STOP("force");
}
E = getTimeStamp();
return E-S;
return 0.0;
}

22
src/main-stub.c
View File

@@ -158,11 +158,17 @@ int main(int argc, const char *argv[]) {
}
}
const double estim_volume = (double)(atom->Nlocal * 6 * sizeof(MD_FLOAT) + (atoms_per_unit_cell - 1 + 2) * sizeof(int)) / 1000.0;
const double estim_volume = (double)
(atom->Nlocal * 6 * sizeof(MD_FLOAT) +
atom->Nlocal * (atoms_per_unit_cell - 1 + 2) * sizeof(int)) / 1000.0;
printf("System size (unit cells): %dx%dx%d\n", param.nx, param.ny, param.nz);
printf("Atoms per unit cell: %d\n", atoms_per_unit_cell);
printf("Total number of atoms: %d\n", atom->Nlocal);
printf("Estimated memory volume (kB): %.4f\n", estim_volume);
printf("Estimated total data volume (kB): %.4f\n", estim_volume );
printf("Estimated atom data volume (kB): %.4f\n",
(double)(atom->Nlocal * 3 * sizeof(MD_FLOAT) / 1000.0));
printf("Estimated neighborlist data volume (kB): %.4f\n",
(double)(atom->Nlocal * (atoms_per_unit_cell - 1 + 2) * sizeof(int)) / 1000.0);
DEBUG("Initializing neighbor lists...\n");
initNeighbor(&neighbor, &param);
@@ -173,12 +179,18 @@ int main(int argc, const char *argv[]) {
DEBUG("Computing forces...\n");
computeForce(&param, atom, &neighbor, 0);
double T_accum = 0.0;
double S, E;
S = getTimeStamp();
LIKWID_MARKER_START("force");
for(int i = 0; i < param.ntimes; i++) {
T_accum += computeForce(&param, atom, &neighbor, 1);
computeForce(&param, atom, &neighbor, 1);
}
LIKWID_MARKER_STOP("force");
E = getTimeStamp();
double T_accum = E-S;
printf("Total time: %.4f, Time/force: %.4f\n", T_accum, T_accum / param.ntimes);
printf("Total time: %.4f, Mega atom updates/s: %.4f\n",
T_accum, atom->Nlocal * param.ntimes/T_accum/1.E6);
LIKWID_MARKER_CLOSE;
return EXIT_SUCCESS;
}