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

Adjust NVCC flags

Browse Source 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2022-11-07 20:37:01 +01:00
parent c4304e3619
commit 437b380229
3 changed files with 19 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

13
lammps/main.c
View File

@@ -116,6 +116,17 @@ double computeForce(Eam *eam, Parameter *param, Atom *atom, Neighbor *neighbor,
#endif
}
void writeInput(Parameter *param, Atom *atom) {
FILE *fpin = fopen("input.in", "w");
fprintf(fpin, "0,%f,0,%f,0,%f\n", param->xprd, param->yprd, param->zprd);
for(int i = 0; i < atom->Nlocal; i++) {
fprintf(fpin, "1,%f,%f,%f,%f,%f,%f\n", atom_x(i), atom_y(i), atom_z(i), atom_vx(i), atom_vy(i), atom_vz(i));
}
fclose(fpin);
}
int main(int argc, char** argv) {
double timer[NUMTIMER];
Eam eam;
@@ -218,6 +229,8 @@ int main(int argc, char** argv) {
traceAddresses(&param, &atom, &neighbor, n + 1);
#endif
//writeInput(&param, &atom);
timer[FORCE] = computeForce(&eam, &param, &atom, &neighbor, &stats);
timer[NEIGH] = 0.0;
timer[TOTAL] = getTimeStamp();