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Merge pull request #4627 from Saric-Group/bugfix/bond-react-peratom-mass

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Fix segfault when masses are missing in post-reaction template in per-atom systems
This commit is contained in:
Axel Kohlmeyer
2025-06-14 05:18:47 -04:00
committed by GitHub
parent 0d2f47ddd4 2c9dac5505
commit 08d2856558
1 changed files with 2 additions and 0 deletions
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2
src/REACTION/fix_bond_react.cpp
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@ -4238,6 +4238,8 @@ void FixBondReact::CreateAtoms(char *line, int myrxn)
}
if (twomol->xflag == 0)
error->one(FLERR,"Fix bond/react: 'Coords' section required in post-reaction template when creating new atoms");
if (atom->rmass_flag && !twomol->rmassflag)
error->one(FLERR, "Fix bond/react: 'Masses' section required in post-reaction template when creating new atoms if per-atom masses are defined.");
}
void FixBondReact::CustomCharges(int ifragment, int myrxn)