From ac82f78667be78cfb337eda9115a83705d1dbb63 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 8 Oct 2019 02:40:08 -0400 Subject: [PATCH] do not reset box (i.e. apply shrink-wrapping) for systems without atoms --- src/domain.cpp | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/domain.cpp b/src/domain.cpp index 372b264013..e894682556 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -352,6 +352,11 @@ void Domain::set_local_box() void Domain::reset_box() { // perform shrink-wrapping + + // nothing to do for empty systems + + if (atom->natoms == 0) return; + // compute extent of atoms on this proc // for triclinic, this is done in lamda space