moebiusband/MD-Bench
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Fix errors introduced by last changes

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2021-10-26 01:19:11 +02:00
parent 2dac10469c
commit 40ddc9ad50
7 changed files with 66 additions and 66 deletions
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4
src/main-stub.c
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@@ -128,7 +128,6 @@ int main(int argc, const char *argv[]) {
initAtom(atom);
initStats(&stats);
#ifdef EXPLICIT_TYPES
atom->ntypes = param.ntypes;
atom->epsilon = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT));
atom->sigma6 = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT));
@@ -140,7 +139,6 @@ int main(int argc, const char *argv[]) {
atom->cutneighsq[i] = param.cutneigh * param.cutneigh;
atom->cutforcesq[i] = param.cutforce * param.cutforce;
}
#endif
DEBUG("Creating atoms...\n");
for(int i = 0; i < param.nx; ++i) {
@@ -176,9 +174,7 @@ int main(int argc, const char *argv[]) {
for(int jj = 0; jj < fac_y; ++jj) {
for(int kk = 0; kk < fac_z; ++kk) {
if(added_atoms < atoms_per_unit_cell) {
#ifdef EXPLICIT_TYPES
atom->type[atom->Nlocal] = rand() % atom->ntypes;
#endif
ADD_ATOM(ii * offset_x, jj * offset_y, kk * offset_z, vx, vy, vz);
added_atoms++;
}