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Supported neighbor list builds for triclinic boxes on the GPU

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This commit is contained in:
Trung Nguyen
2020-05-06 08:44:05 -05:00
parent 260e6bafd5
commit 229203bac0
57 changed files with 697 additions and 87 deletions
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15
src/GPU/pair_beck_gpu.cpp
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@ -94,10 +94,21 @@ void PairBeckGPU::compute(int eflag, int vflag)
bool success = true;
int *ilist, *numneigh, **firstneigh;
if (gpu_mode != GPU_FORCE) {
double sublo[3],subhi[3];
if (domain->triclinic == 0) {
sublo[0] = domain->sublo[0];
sublo[1] = domain->sublo[1];
sublo[2] = domain->sublo[2];
subhi[0] = domain->subhi[0];
subhi[1] = domain->subhi[1];
subhi[2] = domain->subhi[2];
} else {
domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi);
}
inum = atom->nlocal;
firstneigh = beck_gpu_compute_n(neighbor->ago, inum, nall,
atom->x, atom->type, domain->sublo,
domain->subhi, atom->tag, atom->nspecial,
atom->x, atom->type, sublo,
subhi, atom->tag, atom->nspecial,
atom->special, eflag, vflag, eflag_atom,
vflag_atom, host_start,
&ilist, &numneigh, cpu_time, success);