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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8306 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-06-18 23:03:41 +00:00
parent ccb9496d22
commit a8af5ea42f
14 changed files with 73 additions and 52 deletions
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8
src/min.cpp
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@ -189,6 +189,8 @@ void Min::setup()
{
if (comm->me == 0 && screen) fprintf(screen,"Setting up minimization ...\n");
update->setupflag = 1;
// setup extra global dof due to fixes
// cannot be done in init() b/c update init() is before modify init()
@ -222,6 +224,7 @@ void Min::setup()
// build neighbor lists
atom->setup();
modify->setup_pre_exchange();
if (triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
domain->reset_box();
@ -279,6 +282,7 @@ void Min::setup()
modify->setup(vflag);
output->setup();
update->setupflag = 0;
// stats for Finish to print
@ -299,11 +303,14 @@ void Min::setup()
void Min::setup_minimal(int flag)
{
update->setupflag = 1;
// setup domain, communication and neighboring
// acquire ghosts
// build neighbor lists
if (flag) {
modify->setup_pre_exchange();
if (triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
domain->reset_box();
@ -351,6 +358,7 @@ void Min::setup_minimal(int flag)
requestor[m]->min_xf_get(m);
modify->setup(vflag);
update->setupflag = 0;
// stats for Finish to print