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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8037 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-05-03 14:58:24 +00:00
parent 301022e272
commit 2e1b7a0f0e
3 changed files with 12 additions and 5 deletions
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7
src/fix_nh.cpp
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@ -2146,9 +2146,11 @@ void FixNH::nh_omega_dot()
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_flip() adjusts image flags due to box shape change induced by flip
remap() puts atoms outside the new box back into the new box
perform irregular on atoms in lamda coords to migrate atoms to new procs
important that image_flip comes before remap, since remap may change
image flags to new values, making eqs in doc of Domain:image_flip incorrect
------------------------------------------------------------------------- */
void FixNH::pre_exchange()
@ -2201,11 +2203,12 @@ void FixNH::pre_exchange()
domain->set_global_box();
domain->set_local_box();
domain->image_flip(flipxy,flipxz,flipyz);
double **x = atom->x;
int *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
domain->image_flip(flipxy,flipxz,flipyz);
domain->x2lamda(atom->nlocal);
irregular->migrate_atoms();