From 7eb388ca97b64682dff5f56855df6204bfbf6a6d Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 30 Aug 2021 17:07:03 -0400 Subject: [PATCH] copy `all_virial` for float precision Fix #1068. This bug is produced by #594. --- source/lmp/pair_deepmd.cpp | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 09e6d55f0a..e1467631a4 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -478,6 +478,13 @@ void PairDeepMD::compute(int eflag, int vflag) all_force[ii][jj] = all_force_[ii][jj]; } } + all_virial.resize(all_virial_.size()); + for (unsigned ii = 0; ii < all_virial_.size(); ++ii){ + all_virial[ii].resize(all_virial_[ii].size()); + for (unsigned jj = 0; jj < all_virial_[ii].size(); ++jj){ + all_virial[ii][jj] = all_virial_[ii][jj]; + } + } #endif if (eflag_atom) { for (int ii = 0; ii < nlocal; ++ii) eatom[ii] += deatom[ii];