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Merge pull request #2455 from stanmoore1/relax_NaN

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Add non-numeric pressure check to fix box/relax
This commit is contained in:
Axel Kohlmeyer
2020-10-28 17:37:42 -04:00
committed by GitHub
parent 4f9ec11311 6f66f5b23b
commit f55c24ff96
1 changed files with 6 additions and 0 deletions
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6
src/fix_box_relax.cpp
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@ -735,12 +735,18 @@ void FixBoxRelax::couple()
p_current[2] = tensor[2];
}
if (!std::isfinite(p_current[0]) || !std::isfinite(p_current[1]) || !std::isfinite(p_current[2]))
error->all(FLERR,"Non-numeric pressure - simulation unstable");
// switch order from xy-xz-yz to Voigt
if (pstyle == TRICLINIC) {
p_current[3] = tensor[5];
p_current[4] = tensor[4];
p_current[5] = tensor[3];
if (!std::isfinite(p_current[3]) || !std::isfinite(p_current[4]) || !std::isfinite(p_current[5]))
error->all(FLERR,"Non-numeric pressure - simulation unstable");
}
}