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Small fixes into GROMACS GPU code

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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Rafael Ravedutti
2022-11-14 18:21:14 +01:00
parent 93188d1383
commit 6eedf1776e
3 changed files with 4 additions and 4 deletions
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4
gromacs/cuda/force_lj.cu
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@@ -56,8 +56,8 @@ void initDevice(Atom *atom, Neighbor *neighbor) {
cuda_PBCz = (int *) allocateGPU(atom->Nclusters_max * sizeof(int));
cuda_numneigh = (int *) allocateGPU(atom->Nclusters_max * sizeof(int));
cuda_neighbors = (int *) allocateGPU(atom->Nclusters_max * neighbor->maxneighs * sizeof(int));
natoms = (int *) malloc(atom->Nclusters_max);
ngatoms = (int *) malloc(atom->Nclusters_max);
natoms = (int *) malloc(atom->Nclusters_max * sizeof(int));
ngatoms = (int *) malloc(atom->Nclusters_max * sizeof(int));
isReneighboured = 1;
}