From d18ba3b18834187bda0dd7240fb443271f1288d5 Mon Sep 17 00:00:00 2001
From: Anders Hafreager <andershaf@gmail.com>
Date: Thu, 1 Mar 2018 23:22:03 -0800
Subject: [PATCH] Added error if gcmc is used with molecules on more than one
processor
---
src/MC/fix_gcmc.cpp | 6 ++++++
1 file changed, 6 insertions(+)
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 0230084490..61629aa30d 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -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.");
+
}
/* ----------------------------------------------------------------------
--
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