From 8e84840556ea2e95a9e380030c3e847b0d094fc8 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 10 Apr 2012 15:05:07 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8009 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/fix_deform.cpp | 1 + src/fix_nh.cpp | 3 ++- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp index 3570b6d137..f6e552d418 100644 --- a/src/fix_deform.cpp +++ b/src/fix_deform.cpp @@ -832,6 +832,7 @@ void FixDeform::end_of_step() // if yz tilt exceeded, adjust C vector by one B vector // if xz tilt exceeded, adjust C vector by one A vector // if xy tilt exceeded, adjust B vector by one A vector + // check yz first since it may change xz, then xz check comes after // flip is performed on next timestep, before reneighboring in pre-exchange() if (triclinic) { diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index 34d80ac251..d7b3992565 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -2144,9 +2144,10 @@ void FixNH::nh_omega_dot() if yz tilt exceeded, adjust C vector by one B vector if xz tilt exceeded, adjust C vector by one A vector if xy tilt exceeded, adjust B vector by one A vector + check yz first since it may change xz, then xz check comes after if any flip occurs, create new box in domain remap() puts atoms outside the new box back into the new box - image_tilt() adjusts image flags due to box shape change induced by flip + image_flip() adjusts image flags due to box shape change induced by flip perform irregular on atoms in lamda coords to migrate atoms to new procs ------------------------------------------------------------------------- */