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source/lmp/pair_deepmd.cpp

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -450,9 +450,9 @@ void PairDeepMD::compute(int eflag, int vflag) {
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if (numb_models == 0) {
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return;
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}
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if (eflag || vflag) {
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ev_setup(eflag, vflag);
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}
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// See
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// https://docs.lammps.org/Developer_updating.html#use-ev-init-to-initialize-variables-derived-from-eflag-and-vflag
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ev_init(eflag, vflag);
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if (vflag_atom) {
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error->all(FLERR,
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"6-element atomic virial is not supported. Use compute "

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