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Merge pull request #4 from RRZE-HPC/gromacs_sp

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Gromacs sp
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rafaelravedutti
2022-03-15 20:31:42 +01:00
committed by GitHub
parent c2fcd50773 d47173d7a2
commit 459853dc25
16 changed files with 909 additions and 490 deletions
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7
lammps/main-stub.c
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@@ -217,8 +217,6 @@ int main(int argc, const char *argv[]) {
if(!csv) {
printf("Number of timesteps: %d\n", param.ntimes);
printf("Number of times to compute the atoms loop: %d\n", ATOMS_LOOP_RUNS);
printf("Number of times to compute the neighbors loop: %d\n", NEIGHBORS_LOOP_RUNS);
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);
@@ -257,9 +255,8 @@ int main(int argc, const char *argv[]) {
E = getTimeStamp();
double T_accum = E-S;
double freq_hz = param.proc_freq * 1.e9;
const double repeats = ATOMS_LOOP_RUNS * NEIGHBORS_LOOP_RUNS;
const double atoms_updates_per_sec = (double)(atom->Nlocal) / T_accum * (double)(param.ntimes * repeats);
const double cycles_per_atom = T_accum / (double)(atom->Nlocal) / (double)(param.ntimes * repeats) * freq_hz;
const double atoms_updates_per_sec = (double)(atom->Nlocal) / T_accum * (double)(param.ntimes);
const double cycles_per_atom = T_accum / (double)(atom->Nlocal) / (double)(param.ntimes) * freq_hz;
const double cycles_per_neigh = cycles_per_atom / (double)(atoms_per_unit_cell - 1);
if(!csv) {