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Neighbor list preparation

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This commit is contained in:
Andropov Arsenii
2023-05-23 16:25:00 +02:00
parent 182c065fe2
commit 055a009dbd
5 changed files with 228 additions and 93 deletions
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4
gromacs/cuda/force_lj.cu
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@@ -121,7 +121,7 @@ void copyDataToCUDADevice(Atom *atom) {
memcpyToGPU(cuda_PBCz, atom->PBCz, atom->Nclusters_ghost * sizeof(int));
#ifdef USE_SUPER_CLUSTERS
alignDataToSuperclusters(atom);
//alignDataToSuperclusters(atom);
if (cuda_max_scl < atom->Nsclusters_max) {
cuda_assert("cudaDeviceFree", cudaFree(cuda_scl_x));
@@ -158,7 +158,7 @@ void copyDataFromCUDADevice(Atom *atom) {
memcpyFromGPU(atom->scl_v, cuda_scl_v, atom->Nsclusters_max * SCLUSTER_M * 3 * sizeof(MD_FLOAT));
memcpyFromGPU(atom->scl_f, cuda_scl_f, atom->Nsclusters_max * SCLUSTER_M * 3 * sizeof(MD_FLOAT));
alignDataFromSuperclusters(atom);
//alignDataFromSuperclusters(atom);
#endif //USE_SUPER_CLUSTERS
DEBUG_MESSAGE("copyDataFromCUDADevice stop\r\n");