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Temporarily commented out the section in the Atom class where FixGPU finds the optimal bin size. This section makes ev_tally4() in Angle different from CPU-only runs, even with a single command "package gpu 1" without any gpu pair style. Need more effort to understand why.

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Trung Nguyen
2021-09-03 01:00:29 -05:00
parent 7e0c77f1cb
commit 745c7089f0
2 changed files with 4 additions and 0 deletions
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2
src/GPU/fix_gpu.cpp
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@ -386,6 +386,8 @@ double FixGPU::memory_usage()
return bytes; return bytes;
} }
/* ---------------------------------------------------------------------- */
double FixGPU::binsize(const double subx, const double suby, double FixGPU::binsize(const double subx, const double suby,
const double subz, const int nlocal, const double subz, const int nlocal,
const double cut) { const double cut) {

2
src/atom.cpp
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@ -2274,6 +2274,7 @@ void Atom::setup_sort_bins()
#ifdef LMP_GPU #ifdef LMP_GPU
if (userbinsize == 0.0) { if (userbinsize == 0.0) {
int ifix = modify->find_fix("package_gpu"); int ifix = modify->find_fix("package_gpu");
/*
if (ifix >= 0) { if (ifix >= 0) {
const double subx = domain->subhi[0] - domain->sublo[0]; const double subx = domain->subhi[0] - domain->sublo[0];
const double suby = domain->subhi[1] - domain->sublo[1]; const double suby = domain->subhi[1] - domain->sublo[1];
@ -2297,6 +2298,7 @@ void Atom::setup_sort_bins()
bininvy = bininv; bininvy = bininv;
bininvz = bininv; bininvz = bininv;
} }
*/
} }
#endif #endif