ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Handle inconsistent J molecules in tip4p/gpu

Browse Source
This commit is contained in:
Vsevak
2022-05-28 00:24:24 +03:00
parent bd4bbbddbe
commit d8f8a3a36a
3 changed files with 38 additions and 13 deletions
Download Patch File Download Diff File Expand all files Collapse all files

7
src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
View File

@ -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 (sqrt(maxcut) < cut_coulplus+blen) { cell_size = (cut_coulplus + blen) + 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);
}
}