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Ported the updatePbc method to cuda

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This commit is contained in:
Martin Bauernfeind
2022-07-03 19:53:33 +02:00
parent 4a32a62a98
commit 463de5b1ed
6 changed files with 259 additions and 190 deletions
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10
src/neighbor.cu
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@@ -521,12 +521,6 @@ void buildNeighbor_cuda(Atom *atom, Neighbor *neighbor, Atom *c_atom, Neighbor *
{
int nall = atom->Nlocal + atom->Nghost;
c_atom->Natoms = atom->Natoms;
c_atom->Nlocal = atom->Nlocal;
c_atom->Nghost = atom->Nghost;
c_atom->Nmax = atom->Nmax;
c_atom->ntypes = atom->ntypes;
c_neighbor->maxneighs = neighbor->maxneighs;
/* extend c_neighbor arrays if necessary */
@@ -538,14 +532,14 @@ void buildNeighbor_cuda(Atom *atom, Neighbor *neighbor, Atom *c_atom, Neighbor *
checkCUDAError( "buildNeighbor c_neighbors malloc", cudaMalloc((void**)&(c_neighbor->neighbors), nmax * c_neighbor->maxneighs * sizeof(int)) );
}
checkCUDAError( "buildNeighbor c_atom->x memcpy back", cudaMemcpy(atom->x, c_atom->x, sizeof(MD_FLOAT) * 3 * c_atom->Nmax, cudaMemcpyDeviceToHost) );
/* bin local & ghost atoms */
binatoms(atom);
int resize = 1;
cudaProfilerStart();
checkCUDAError( "buildNeighbor c_atom->x memcpy", cudaMemcpy(c_atom->x, atom->x, sizeof(MD_FLOAT) * atom->Nmax * 3, cudaMemcpyHostToDevice) );
/* upload stencil */
int* c_stencil;
// TODO move this to be done once at the start