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Added error if gcmc is used with molecules on more than one processor

This commit is contained in:
Anders Hafreager 2018-03-01 23:22:03 -08:00
parent 77efd3dfb3
commit d18ba3b188
1 changed files with 6 additions and 0 deletions
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6
src/MC/fix_gcmc.cpp
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@ -714,6 +714,12 @@ void FixGCMC::init()
}
}
// Current implementation is broken using
// full_flag on molecules on more than one processor.
// Print error if this is the current mode
if (full_flag && (exchmode == EXCHMOL || movemode == MOVEMOL) && comm->nprocs > 1)
error->all(FLERR,"fix gcmc does currently not support full_energy option with molecules on more than 1 MPI process.");
}
/* ----------------------------------------------------------------------