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Merge pull request #822 from andeplane/gcmc_mpi_error 

Added error if gcmc is used with molecules on more than one processor
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Steve Plimpton 2018-03-02 14:41:03 -07:00 committed by GitHub
parent 22b6764304 d18ba3b188
commit 54f58faab5
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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.");
}
/* ----------------------------------------------------------------------