ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

fix small local vs. ghost atom access inconsistency in pair style bop

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-05-31 11:52:16 -04:00
parent de5c2629ac
commit b8599ccb42
1 changed files with 19 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

21
src/MANYBODY/pair_bop.cpp
View File

@ -200,6 +200,7 @@ void PairBOP::compute(int eflag, int vflag)
int newton_pair = force->newton_pair;
int nlocal = atom->nlocal;
double **x = atom->x;
double **f = atom->f;
int *type = atom->type;
tagint *tag = atom->tag;
@ -223,7 +224,15 @@ void PairBOP::compute(int eflag, int vflag)
temp_ij = BOP_index[i] + jj;
j = ilist[neigh_index[temp_ij]];
j_tag = tag[j];
if (j_tag <= i_tag) continue;
if (i_tag > j_tag) {
if ((i_tag+j_tag) % 2 == 0) continue;
} else if (i_tag < j_tag) {
if ((i_tag+j_tag) % 2 == 1) continue;
} else {
if (x[j][2] < x[i][2]) continue;
if (x[j][2] == x[i][2] && x[j][1] < x[i][1]) continue;
if (x[j][2] == x[i][2] && x[j][1] == x[i][1] && x[j][0] < x[i][0]) continue;
}
jtype = map[type[j]];
int param_ij = elem2param[itype][jtype];
sigB_0 = SigmaBo(ii,jj);
@ -253,7 +262,15 @@ void PairBOP::compute(int eflag, int vflag)
temp_ij = BOP_index2[i] + jj;
j = ilist[neigh_index2[temp_ij]];
j_tag = tag[j];
if (j_tag <= i_tag) continue;
if (i_tag > j_tag) {
if ((i_tag+j_tag) % 2 == 0) continue;
} else if (i_tag < j_tag) {
if ((i_tag+j_tag) % 2 == 1) continue;
} else {
if (x[j][2] < x[i][2]) continue;
if (x[j][2] == x[i][2] && x[j][1] < x[i][1]) continue;
if (x[j][2] == x[i][2] && x[j][1] == x[i][1] && x[j][0] < x[i][0]) continue;
}
PairList2 & p2_ij = pairlist2[temp_ij];
dpr2 = -p2_ij.dRep / p2_ij.r;
ftmp1 = dpr2 * p2_ij.dis[0];