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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8009 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-04-10 15:05:07 +00:00
parent fb1c3d6019
commit 8e84840556
2 changed files with 3 additions and 1 deletions
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1
src/fix_deform.cpp
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@ -832,6 +832,7 @@ void FixDeform::end_of_step()
// if yz tilt exceeded, adjust C vector by one B vector // if yz tilt exceeded, adjust C vector by one B vector
// if xz tilt exceeded, adjust C vector by one A vector // if xz tilt exceeded, adjust C vector by one A vector
// if xy tilt exceeded, adjust B 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() // flip is performed on next timestep, before reneighboring in pre-exchange()
if (triclinic) { if (triclinic) {

3
src/fix_nh.cpp
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@ -2144,9 +2144,10 @@ void FixNH::nh_omega_dot()
if yz tilt exceeded, adjust C vector by one B vector if yz tilt exceeded, adjust C vector by one B vector
if xz tilt exceeded, adjust C vector by one A vector if xz tilt exceeded, adjust C vector by one A vector
if xy tilt exceeded, adjust B 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 if any flip occurs, create new box in domain
remap() puts atoms outside the new box back into the new box 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 perform irregular on atoms in lamda coords to migrate atoms to new procs
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */