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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13194 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-03-05 15:40:04 +00:00
parent 5f1776e2ba
commit 98c263cd00
1 changed files with 3 additions and 9 deletions
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12
src/compute_temp_partial.cpp
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@ -218,9 +218,9 @@ void ComputeTempPartial::remove_bias_all()
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
reset thermal velocity of atoms to be consistent with bias reset thermal velocity of all atoms to be consistent with bias
called from velocity command after creating thermal velocities called from velocity command after it creates thermal velocities
needed to re-zero components that should stay zero this re-zero components that should stay zero
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void ComputeTempPartial::reapply_bias_all() void ComputeTempPartial::reapply_bias_all()
@ -229,12 +229,6 @@ void ComputeTempPartial::reapply_bias_all()
int *mask = atom->mask; int *mask = atom->mask;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
if (nlocal > maxbias) {
memory->destroy(vbiasall);
maxbias = atom->nmax;
memory->create(vbiasall,maxbias,3,"temp/partial:vbiasall");
}
if (!xflag) { if (!xflag) {
for (int i = 0; i < nlocal; i++) for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) v[i][0] = 0.0; if (mask[i] & groupbit) v[i][0] = 0.0;