prevent multiple compute evaluations on a timestep

2022-05-28 22:51:52 -04:00
parent 5e9b4d8678
commit fe6cf36101
1 changed files with 3 additions and 1 deletions
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@ -2311,7 +2311,9 @@ double FixBondReact::rxnfunction(const std::string& rxnfunc, const std::string&
    if (nsum != 2) error->one(FLERR,"Bond/react: Molecule fragment of reaction special function 'rxnbond' "
                     "must contain exactly two atoms");

-    cperbond->compute_local();
+    if (cperbond->invoked_local != lmp->update->ntimestep)
+      cperbond->compute_local();
+
    ibond = cperbond->atoms2bond.find(aset)->second;
    perbondval = cperbond->vector_local[ibond];
    return perbondval;