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optimization for large systems when checking overlap on small groups

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This commit is contained in:
Axel Kohlmeyer
2022-08-28 07:18:19 -04:00
parent c7e4346558
commit 1511611ba3
1 changed files with 6 additions and 4 deletions
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10
src/delete_atoms.cpp
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@ -278,8 +278,8 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
// read args
double cut = utils::numeric(FLERR, arg[1], false, lmp);
double cutsq = cut * cut;
const double cut = utils::numeric(FLERR, arg[1], false, lmp);
const double cutsq = cut * cut;
int igroup1 = group->find(arg[2]);
if (igroup1 < 0)
@ -289,8 +289,8 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
error->all(FLERR, "Could not find delete_atoms overlap second group ID {}", arg[3]);
options(narg - 4, &arg[4]);
int group1bit = group->bitmask[igroup1];
int group2bit = group->bitmask[igroup2];
const int group1bit = group->bitmask[igroup1];
const int group2bit = group->bitmask[igroup2];
if (comm->me == 0) utils::logmesg(lmp, "System init for delete_atoms ...\n");
@ -358,6 +358,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
if (!(mask[i] & (group1bit|group2bit))) continue;
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
@ -369,6 +370,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
factor_lj = special_lj[sbmask(j)];
factor_coul = special_coul[sbmask(j)];
j &= NEIGHMASK;
if (!(mask[j] & (group1bit|group2bit))) continue;
// if both weighting factors are 0, skip this pair
// could be 0 and still be in neigh list for long-range Coulombics