moebiusband/MD-Bench
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Adjust ISA options and improve output

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2022-08-16 18:36:47 +02:00
parent 0caeea0494
commit 911ba63336
9 changed files with 70 additions and 53 deletions
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9
lammps/main.c
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@@ -226,6 +226,7 @@ int main(int argc, char** argv) {
param.cutneigh = param.cutforce + param.skin;
setup(&param, &eam, &atom, &neighbor, &stats);
printParameter(&param);
printf(HLINE);
printf("step\ttemp\t\tpressure\n");
computeThermo(0, &param, &atom);
@@ -272,14 +273,6 @@ int main(int argc, char** argv) {
timer[TOTAL] = getTimeStamp() - timer[TOTAL];
computeThermo(-1, &param, &atom);
printf(HLINE);
printf("Force field: %s\n", ff2str(param.force_field));
printf("Data layout for positions: %s\n", POS_DATA_LAYOUT);
#if PRECISION == 1
printf("Using single precision floating point.\n");
#else
printf("Using double precision floating point.\n");
#endif
printf(HLINE);
printf("System: %d atoms %d ghost atoms, Steps: %d\n", atom.Natoms, atom.Nghost, param.ntimes);
printf("TOTAL %.2fs FORCE %.2fs NEIGH %.2fs REST %.2fs\n",