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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13136 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
pscrozi 2015-02-19 23:45:01 +00:00
parent 4e8c2824e3
commit 392342bb02
1 changed files with 2 additions and 0 deletions
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2
src/MC/fix_atom_swap.cpp
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@ -352,6 +352,7 @@ int FixAtomSwap::attempt_semi_grand()
comm->forward_comm_fix(this);
}
if (force->kspace) force->kspace->qsum_qsq();
double energy_after = energy_full();
int success = 0;
@ -379,6 +380,7 @@ int FixAtomSwap::attempt_semi_grand()
atom->type[i] = itype;
if (atom->q_flag) atom->q[i] = qtmp;
}
if (force->kspace) force->kspace->qsum_qsq();
energy_stored = energy_before;
if (unequal_cutoffs) {