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enable relancing to work with distributed grids

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This commit is contained in:
Steve Plimpton
2022-08-11 13:28:50 -06:00
parent 0e1463fdaa
commit 58800b5191
36 changed files with 264 additions and 171 deletions
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17
src/fix_balance.cpp
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@ -25,6 +25,7 @@
#include "kspace.h"
#include "modify.h"
#include "neighbor.h"
#include "pair.h"
#include "rcb.h"
#include "update.h"
@ -155,9 +156,6 @@ void FixBalance::post_constructor()
void FixBalance::init()
{
if (force->kspace) kspace_flag = 1;
else kspace_flag = 0;
balance->init_imbalance(1);
}
@ -278,11 +276,13 @@ void FixBalance::rebalance()
}
// reset proc sub-domains
// check and warn if any proc's subbox is smaller than neigh skin
// since may lead to lost atoms in comm->exchange()
if (domain->triclinic) domain->set_lamda_box();
domain->set_local_box();
// check and warn if any proc's subbox is smaller than neigh skin
// since may lead to lost atoms in comm->exchange()
domain->subbox_too_small_check(neighbor->skin);
// output of new decomposition
@ -303,9 +303,12 @@ void FixBalance::rebalance()
else if (irregular->migrate_check()) irregular->migrate_atoms();
if (domain->triclinic) domain->lamda2x(atom->nlocal);
// invoke KSpace setup_grid() to adjust to new proc sub-domains
// notify all classes that store distributed grids
// so they can adjust to new proc sub-domains
if (kspace_flag) force->kspace->setup_grid();
modify->reset_grid();
if (force->pair) force->pair->reset_grid();
if (force->kspace) force->kspace->reset_grid();
// pending triggers pre_neighbor() to compute final imbalance factor
// can only be done after atoms migrate in comm->exchange()