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Merge pull request #3414 from Vsevak/tip4p_cornercase

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Fix TIP4P/GPU
This commit is contained in:
Axel Kohlmeyer
2022-08-27 15:11:44 -04:00
committed by GitHub
parent 3b1a6f5e8e 546d5a9a2d
commit 57a451e115
3 changed files with 97 additions and 52 deletions
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7
src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
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@ -186,8 +186,9 @@ void PairLJCutTIP4PLongGPU::init_style()
alpha = qdist / (cos(0.5 * theta) * blen);
cut_coulsq = cut_coul * cut_coul;
double cut_coulsqplus = (cut_coul + qdist + blen) * (cut_coul + qdist + blen);
if (maxcut < cut_coulsqplus) { cell_size = (cut_coul + qdist + blen) + neighbor->skin; }
double cut_coulplus = cut_coul + qdist + blen;
double cut_coulsqplus = cut_coulplus*cut_coulplus;
if (maxcut < cut_coulsqplus) { cell_size = cut_coulplus + neighbor->skin; }
if (comm->cutghostuser < cell_size) {
if (comm->me == 0)
error->warning(FLERR,
@ -205,7 +206,7 @@ void PairLJCutTIP4PLongGPU::init_style()
GPU_EXTRA::check_flag(success, error, world);
if (gpu_mode == GPU_FORCE) {
auto req = neighbor->add_request(this, NeighConst::REQ_FULL);
req->set_cutoff(cut_coul + qdist + blen + neighbor->skin);
req->set_cutoff(cut_coulplus + neighbor->skin);
}
}