From 8f18c284d312472ede55c1ad309d7f7da3b4a690 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 10 Jun 2017 17:08:07 -0400
Subject: [PATCH] add crude check to print warning when using compute cnp/atom
on multi-type system
---
src/USER-MISC/compute_cnp_atom.cpp | 16 ++++++++++++++++
1 file changed, 16 insertions(+)
diff --git a/src/USER-MISC/compute_cnp_atom.cpp b/src/USER-MISC/compute_cnp_atom.cpp
index bc3296f303..89568c6731 100644
--- a/src/USER-MISC/compute_cnp_atom.cpp
+++ b/src/USER-MISC/compute_cnp_atom.cpp
@@ -61,6 +61,22 @@ ComputeCNPAtom::ComputeCNPAtom(LAMMPS *lmp, int narg, char **arg) :
if (cutoff < 0.0) error->all(FLERR,"Illegal compute cnp/atom command");
cutsq = cutoff*cutoff;
+ // apply check for single type atoms in compute group
+ int lasttype = -1;
+ int n = -1;
+ for (int i=0; i < atom->nlocal; ++i) {
+ if (atom->mask[i] & groupbit) {
+ if (lasttype != atom->type[i]) {
+ lasttype = atom->type[i];
+ ++n;
+ }
+ }
+ }
+ int all_n = 0;
+ MPI_Allreduce(&n,&all_n,1,MPI_INT,MPI_MAX,world);
+ if (all_n > 0)
+ error->warning(FLERR,"Compute cnp/atom requested on multi-type system");
+
nmax = 0;
}
--
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