Reverted the binsize function call from the GPU package in Atom, instead added atom_modify sort with a binsize to ensure matching virial values, enabled the udirect2b kernel, need more work to override dfield0c, and induce() to bypass reverse_comm() for field and fieldp (line amoeba_induce.cpp:111-112)

This commit is contained in:
Trung Nguyen
2021-09-03 13:43:22 -05:00
parent 745c7089f0
commit 7d69a870a4
7 changed files with 115 additions and 68 deletions

View File

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