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Commit 6218faf

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Han Wang
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fix bug: declaration of all_virial should be available to all precisions
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source/lmp/pair_deepmd.cpp

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -422,9 +422,9 @@ void PairDeepMD::compute(int eflag, int vflag)
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else if (multi_models_mod_devi) {
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vector<double > deatom (nall * 1, 0);
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vector<double > dvatom (nall * 9, 0);
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vector<vector<double>> all_virial;
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#ifdef HIGH_PREC
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vector<double> all_energy;
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vector<vector<double>> all_virial;
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vector<vector<double>> all_atom_energy;
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vector<vector<double>> all_atom_virial;
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deep_pot_model_devi.compute(all_energy, all_force, all_virial, all_atom_energy, all_atom_virial, dcoord, dtype, dbox, nghost, lmp_list, ago, fparam, daparam);

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