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Bugfix: port missed changes from #3846

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This commit is contained in:
Stan Gerald Moore
2023-11-17 09:50:03 -07:00
committed by Axel Kohlmeyer
parent 2d961e76b3
commit 4128d52e1c
1 changed files with 11 additions and 0 deletions
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11
src/OPENMP/npair_halffull_newton_trim_omp.cpp
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@ -38,6 +38,8 @@ NPairHalffullNewtonTrimOmp::NPairHalffullNewtonTrimOmp(LAMMPS *lmp) : NPair(lmp)
void NPairHalffullNewtonTrimOmp::build(NeighList *list)
{
const int inum_full = list->listfull->inum;
const double delta = 0.01 * force->angstrom;
const int triclinic = domain->triclinic;
NPAIR_OMP_INIT;
#if defined(_OPENMP)
@ -86,8 +88,17 @@ void NPairHalffullNewtonTrimOmp::build(NeighList *list)
for (jj = 0; jj < jnum; jj++) {
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (j < nlocal) {
if (i > j) continue;
} else if (triclinic) {
if (fabs(x[j][2]-ztmp) > delta) {
if (x[j][2] < ztmp) continue;
} else if (fabs(x[j][1]-ytmp) > delta) {
if (x[j][1] < ytmp) continue;
} else {
if (x[j][0] < xtmp) continue;
}
} else {
if (x[j][2] < ztmp) continue;
if (x[j][2] == ztmp) {