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Cleaned up commented-out and debugging stuffs, removed irrelevant changes to lj/cut/dipole/cut, reverted unwanted changes in the PPPMGPU destructor, fixed unresolved conflicts in tinker.py, updated the userbinsize==0 case in atom.cpp and using Force::pair_match() as suggested. Internal timing stuffs need work.

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Trung Nguyen
2023-01-15 15:41:54 -06:00
parent c21f2faa1f
commit 67574601ed
12 changed files with 19 additions and 132 deletions
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11
src/atom.cpp
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@ -2358,16 +2358,13 @@ void Atom::setup_sort_bins()
}
#ifdef LMP_GPU
if (userbinsize == 0.0) {
int ifix = modify->find_fix("package_gpu");
if (ifix >= 0) {
if (userbinsize == 0.0) {
auto ifix = dynamic_cast<FixGPU *>(modify->get_fix_by_id("package_gpu"));
if (ifix) {
const double subx = domain->subhi[0] - domain->sublo[0];
const double suby = domain->subhi[1] - domain->sublo[1];
const double subz = domain->subhi[2] - domain->sublo[2];
FixGPU *fix = static_cast<FixGPU *>(modify->fix[ifix]);
binsize = fix->binsize(subx, suby, subz, atom->nlocal,
0.5 * neighbor->cutneighmax);
binsize = ifix->binsize(subx, suby, subz, atom->nlocal, 0.5 * neighbor->cutneighmax);
}
}
#endif