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do not transform velocity to normal mode in setup

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Yifan Li
2023-03-31 00:59:35 -04:00
parent 19da998932
commit 18e4ed2e32
1 changed files with 0 additions and 7 deletions
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7
src/REPLICA/fix_pimd_langevin.cpp
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@ -450,13 +450,6 @@ void FixPIMDLangevin::setup(int vflag)
for (int i = 0; i < nlocal; i++) domain->unmap_inv(x[i], image[i]);
}
if (method == NMPIMD) {
inter_replica_comm(v);
if (cmode == SINGLE_PROC)
nmpimd_transform(bufsortedall, v, M_x2xp[universe->iworld]);
else if (cmode == MULTI_PROC)
nmpimd_transform(bufbeads, v, M_x2xp[universe->iworld]);
}
post_force(vflag);
compute_totke();
end_of_step();