From 6965307250bfdc57a37b410e37d2557f3fe2299a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 13 Mar 2018 22:58:39 -0400
Subject: [PATCH] print warning when "compress yes" is ignored with
delete_atoms
---
src/delete_atoms.cpp | 13 ++++++++-----
1 file changed, 8 insertions(+), 5 deletions(-)
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index a5b15f5f52..4c7829662c 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -109,11 +109,14 @@ void DeleteAtoms::command(int narg, char **arg)
// reset atom tags to be contiguous
// set all atom IDs to 0, call tag_extend()
- if (atom->molecular == 0 && compress_flag) {
- tagint *tag = atom->tag;
- int nlocal = atom->nlocal;
- for (int i = 0; i < nlocal; i++) tag[i] = 0;
- atom->tag_extend();
+ if (compress_flag) {
+ if (atom->molecular == 0) {
+ tagint *tag = atom->tag;
+ int nlocal = atom->nlocal;
+ for (int i = 0; i < nlocal; i++) tag[i] = 0;
+ atom->tag_extend();
+ } else if (comm->me == 0)
+ error->warning(FLERR,"Ignoring 'compress yes' for molecular system");
}
// reset atom->natoms and also topology counts
--
GitLab