make sure per-atom data is initialized to zero
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@ -256,6 +256,7 @@ void ComputeOrientOrderAtom::compute_peratom()
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double **x = atom->x;
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int *mask = atom->mask;
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memset(&qnarray[0][0],0,nmax*ncol*sizeof(double));
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for (ii = 0; ii < inum; ii++) {
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i = ilist[ii];
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@ -318,7 +319,6 @@ void ComputeOrientOrderAtom::compute_peratom()
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}
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calc_boop(rlist, ncount, qn, qlist, nqlist);
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}
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}
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}
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