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Fix GROMACS AVX2 code

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2023-04-07 21:54:07 +02:00
parent 17e239ed6d
commit c438fc6832
2 changed files with 23 additions and 15 deletions
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30
gromacs/neighbor.c
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@@ -58,6 +58,7 @@ void initNeighbor(Neighbor *neighbor, Parameter *param) {
neighbor->numneigh = NULL;
neighbor->numneigh_masked = NULL;
neighbor->neighbors = NULL;
neighbor->neighbors_imask = NULL;
}
void setupNeighbor(Parameter *param, Atom *atom) {
@@ -229,7 +230,9 @@ void buildNeighbor(Atom *atom, Neighbor *neighbor) {
if(atom->Nclusters_local > nmax) {
nmax = atom->Nclusters_local;
if(neighbor->numneigh) free(neighbor->numneigh);
if(neighbor->numneigh_masked) free(neighbor->numneigh_masked);
if(neighbor->neighbors) free(neighbor->neighbors);
if(neighbor->neighbors_imask) free(neighbor->neighbors_imask);
neighbor->numneigh = (int*) malloc(nmax * sizeof(int));
neighbor->numneigh_masked = (int*) malloc(nmax * sizeof(int));
neighbor->neighbors = (int*) malloc(nmax * neighbor->maxneighs * sizeof(int));
@@ -326,15 +329,17 @@ void buildNeighbor(Atom *atom, Neighbor *neighbor) {
imask = get_imask_simd_4xn(1, ci, cj);
#endif
if(imask == NBNXN_INTERACTION_MASK_ALL) {
neighptr[n] = cj;
neighptr_imask[n] = imask;
} else {
neighptr[n] = neighptr[nmasked];
neighptr_imask[n] = neighptr_imask[nmasked];
neighptr[nmasked] = cj;
neighptr_imask[nmasked] = imask;
nmasked++;
if(n < neighbor->maxneighs) {
if(imask == NBNXN_INTERACTION_MASK_ALL) {
neighptr[n] = cj;
neighptr_imask[n] = imask;
} else {
neighptr[n] = neighptr[nmasked];
neighptr_imask[n] = neighptr_imask[nmasked];
neighptr[nmasked] = cj;
neighptr_imask[nmasked] = imask;
nmasked++;
}
}
n++;
@@ -377,11 +382,12 @@ void buildNeighbor(Atom *atom, Neighbor *neighbor) {
}
if(resize) {
fprintf(stdout, "RESIZE %d\n", neighbor->maxneighs);
neighbor->maxneighs = new_maxneighs * 1.2;
fprintf(stdout, "RESIZE %d\n", neighbor->maxneighs);
free(neighbor->neighbors);
neighbor->neighbors = (int *) malloc(atom->Nmax * neighbor->maxneighs * sizeof(int));
neighbor->neighbors_imask = (unsigned int *) malloc(atom->Nmax * neighbor->maxneighs * sizeof(unsigned int));
free(neighbor->neighbors_imask);
neighbor->neighbors = (int *) malloc(nmax * neighbor->maxneighs * sizeof(int));
neighbor->neighbors_imask = (unsigned int *) malloc(nmax * neighbor->maxneighs * sizeof(unsigned int));
}
}