diff --git a/src/fix_shake.cpp b/src/fix_shake.cpp index 0cca830821..8e83c4311c 100644 --- a/src/fix_shake.cpp +++ b/src/fix_shake.cpp @@ -277,6 +277,12 @@ void FixShake::init() if (strcmp(modify->fix[i]->style,"shake") == 0) count++; if (count > 1) error->all("More than one shake fix"); + // cannot use with minimization since SHAKE turns off bonds + // that should contribute to potential energy + + if (update->whichflag == 1) + error->all("Fix shake cannot be used with minimization"); + // error if npt,nph fix comes before shake fix for (i = 0; i < modify->nfix; i++) {