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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13007 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
pscrozi
2015-01-30 00:38:30 +00:00
parent 1ce6e5b361
commit 18b5c363c2
1 changed files with 24 additions and 0 deletions
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24
src/MC/fix_atom_swap.cpp
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@ -366,6 +366,18 @@ int FixAtomSwap::attempt_semi_grand()
if (atom->q_flag) atom->q[i] = qtmp;
}
energy_stored = energy_before;
if (unequal_cutoffs) {
if (domain->triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
comm->exchange();
comm->borders();
if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
if (modify->n_pre_neighbor) modify->pre_neighbor();
neighbor->build();
} else {
comm->forward_comm_fix(this);
}
}
return 0;
}
@ -435,6 +447,18 @@ int FixAtomSwap::attempt_swap()
if (atom->q_flag) atom->q[j] = qtype[1];
}
energy_stored = energy_before;
if (unequal_cutoffs) {
if (domain->triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
comm->exchange();
comm->borders();
if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
if (modify->n_pre_neighbor) modify->pre_neighbor();
neighbor->build();
} else {
comm->forward_comm_fix(this);
}
}
return 0;
}