avoid uninitialized memory access errors reports from valgrind with fix qeq

This commit is contained in:
Axel Kohlmeyer
2018-02-11 17:09:06 +01:00
parent afd39eb9b8
commit b9eaf98702

View File

@ -362,6 +362,7 @@ int FixQEq::CG( double *b, double *x )
i = ilist[ii];
if (atom->mask[i] & groupbit)
d[i] = r[i] * Hdia_inv[i];
else d[i] = 0.0;
}
b_norm = parallel_norm( b, inum );
@ -594,6 +595,7 @@ double FixQEq::parallel_norm( double *v, int n )
ilist = list->ilist;
my_sum = 0.0;
norm_sqr = 0.0;
for( ii = 0; ii < n; ++ii ) {
i = ilist[ii];
if (atom->mask[i] & groupbit)