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make sure per-atom data is initialized to zero

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Axel Kohlmeyer
2020-07-22 22:51:16 -04:00
parent 545f50f9ec
commit 11e3adc91b
1 changed files with 1 additions and 1 deletions
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2
src/compute_orientorder_atom.cpp
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@ -256,6 +256,7 @@ void ComputeOrientOrderAtom::compute_peratom()
double **x = atom->x; double **x = atom->x;
int *mask = atom->mask; int *mask = atom->mask;
memset(&qnarray[0][0],0,nmax*ncol*sizeof(double));
for (ii = 0; ii < inum; ii++) { for (ii = 0; ii < inum; ii++) {
i = ilist[ii]; i = ilist[ii];
@ -318,7 +319,6 @@ void ComputeOrientOrderAtom::compute_peratom()
} }
calc_boop(rlist, ncount, qn, qlist, nqlist); calc_boop(rlist, ncount, qn, qlist, nqlist);
} }
} }
} }