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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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14
src/main.c
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@@ -82,6 +82,14 @@ void init(Parameter *param)
void initCudaAtom(Atom *atom, Neighbor *neighbor, Atom *c_atom, Neighbor *c_neighbor) {
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_atom->border_map = NULL;
const int Nlocal = atom->Nlocal;
checkCUDAError( "c_atom->x malloc", cudaMalloc((void**)&(c_atom->x), sizeof(MD_FLOAT) * atom->Nmax * 3) );
@@ -135,8 +143,8 @@ double setup(
setupThermo(param, atom->Natoms);
adjustThermo(param, atom);
setupPbc(atom, param);
updatePbc(atom, param);
initCudaAtom(atom, neighbor, c_atom, c_neighbor);
updatePbc_cuda(atom, param, c_atom, true, num_threads_per_block);
buildNeighbor_cuda(atom, neighbor, c_atom, c_neighbor, num_threads_per_block);
E = getTimeStamp();
@@ -158,7 +166,7 @@ double reneighbour(
LIKWID_MARKER_START("reneighbour");
updateAtomsPbc(atom, param);
setupPbc(atom, param);
updatePbc(atom, param);
updatePbc_cuda(atom, param, c_atom, true, num_threads_per_block);
//sortAtom(atom);
buildNeighbor_cuda(atom, neighbor, c_atom, c_neighbor, num_threads_per_block);
LIKWID_MARKER_STOP("reneighbour");
@@ -339,7 +347,7 @@ int main(int argc, char** argv)
if(doReneighbour) {
timer[NEIGH] += reneighbour(&param, &atom, &neighbor, &c_atom, &c_neighbor, num_threads_per_block);
} else {
updatePbc(&atom, &param);
updatePbc(&atom, &param, &c_atom, false, num_threads_per_block);
}
if(param.force_field == FF_EAM) {