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re-align ReaxFF OpenMP version of ValidateLists with serial version

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Axel Kohlmeyer
2024-07-25 08:44:54 -04:00
parent 90291a9b3a
commit e844ce3ddf
1 changed files with 3 additions and 4 deletions
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7
src/OPENMP/reaxff_forces_omp.cpp
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@ -155,7 +155,7 @@ namespace ReaxFF {
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
static void Validate_ListsOMP(reax_system *system, reax_list **lists, static void Validate_ListsOMP(reax_system *system, reax_list **lists,
int step, int n, int N, int numH) int step, int N, int numH)
{ {
int comp, Hindex; int comp, Hindex;
reax_list *bonds, *hbonds; reax_list *bonds, *hbonds;
@ -195,7 +195,7 @@ namespace ReaxFF {
#if defined(_OPENMP) #if defined(_OPENMP)
#pragma omp for schedule(guided) #pragma omp for schedule(guided)
#endif #endif
for (int i = 0; i < n; ++i) { for (int i = 0; i < N; ++i) {
Hindex = system->my_atoms[i].Hindex; Hindex = system->my_atoms[i].Hindex;
if (Hindex > -1) { if (Hindex > -1) {
system->my_atoms[i].num_hbonds = system->my_atoms[i].num_hbonds =
@ -457,8 +457,7 @@ namespace ReaxFF {
workspace->realloc.num_bonds = num_bonds; workspace->realloc.num_bonds = num_bonds;
workspace->realloc.num_hbonds = num_hbonds; workspace->realloc.num_hbonds = num_hbonds;
Validate_ListsOMP(system, lists, data->step, Validate_ListsOMP(system, lists, data->step, system->N, system->numH);
system->n, system->N, system->numH);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */