moebiusband/MD-Bench
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Merge master branch into stub

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2021-04-15 20:12:36 +02:00
parent a0699dde4c 06ba3b2726
commit 78e6e5c773
6 changed files with 60 additions and 49 deletions
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26
src/main-stub.c
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@@ -158,11 +158,17 @@ int main(int argc, const char *argv[]) {
}
}
const double estim_volume = (double)(atom->Nlocal * 6 * sizeof(MD_FLOAT) + atom->Nlocal * (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);
@@ -171,10 +177,20 @@ int main(int argc, const char *argv[]) {
DEBUG("Building neighbor lists...\n");
buildNeighbor(atom, &neighbor);
DEBUG("Computing forces...\n");
computeForce(&param, atom, &neighbor, 0, 1);
computeForce(&param, atom, &neighbor, 0);
double T_accum = computeForce(&param, atom, &neighbor, 1, param.ntimes);
printf("Total time: %.4f, Time/force: %.4f\n", T_accum, T_accum / param.ntimes);
double S, E;
S = getTimeStamp();
LIKWID_MARKER_START("force");
for(int i = 0; i < param.ntimes; i++) {
computeForce(&param, atom, &neighbor, 1);
}
LIKWID_MARKER_STOP("force");
E = getTimeStamp();
double T_accum = E-S;
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;
}