ICODE-ADC/lammps
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change zero-size shrink box to original box

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This commit is contained in:
Steven J. Plimpton
2018-08-09 08:50:11 -06:00
parent d10a470245
commit d5594350c4
3 changed files with 27 additions and 20 deletions
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31
src/balance.cpp
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@ -28,7 +28,6 @@
#include "rcb.h"
#include "irregular.h"
#include "domain.h"
#include "neighbor.h"
#include "force.h"
#include "update.h"
#include "group.h"
@ -351,13 +350,13 @@ void Balance::command(int narg, char **arg)
domain->set_local_box();
// move particles to new processors via irregular()
// set disable = 0, so weights migrate with atoms for imbfinal calculation
if (domain->triclinic) domain->x2lamda(atom->nlocal);
Irregular *irregular = new Irregular(lmp);
if (wtflag) fixstore->disable = 0;
if (style == BISECTION) irregular->migrate_atoms(1,1,rcb->sendproc);
else irregular->migrate_atoms(1);
if (wtflag) fixstore->disable = 1;
delete irregular;
if (domain->triclinic) domain->lamda2x(atom->nlocal);
@ -378,9 +377,11 @@ void Balance::command(int narg, char **arg)
}
// imbfinal = final imbalance
// set disable = 1, so weights no longer migrate with atoms
double maxfinal;
double imbfinal = imbalance_factor(maxfinal);
if (wtflag) fixstore->disable = 1;
// stats output
@ -541,6 +542,8 @@ void Balance::weight_storage(char *prefix)
fixstore = (FixStore *) modify->fix[modify->nfix-1];
} else fixstore = (FixStore *) modify->fix[ifix];
// do not carry weights with atoms during normal atom migration
fixstore->disable = 1;
if (prefix) delete [] fixargs[0];
@ -644,17 +647,19 @@ int *Balance::bisection(int sortflag)
double *shrinklo = &shrinkall[0];
double *shrinkhi = &shrinkall[3];
// ensure that that the box has at least some extent.
const double nproc_rt = domain->dimension == 3 ?
cbrt(static_cast<double>(comm->nprocs)) :
sqrt(static_cast<double>(comm->nprocs));
const double min_extent = ceil(nproc_rt)*neighbor->skin;
for (int i = 0; i < domain->dimension; i++) {
if (shrinkall[3+i]-shrinkall[i] < min_extent) {
const double mid = 0.5*(shrinkall[3+i]+shrinkall[i]);
shrinkall[3+i] = std::min(mid + min_extent*0.5, boxhi[i]);
shrinkall[i] = std::max(mid - min_extent*0.5, boxlo[i]);
}
// if shrink size in any dim is zero, use box size in that dim
if (shrinklo[0] == shrinkhi[0]) {
shrinklo[0] = boxlo[0];
shrinkhi[0] = boxhi[0];
}
if (shrinklo[1] == shrinkhi[1]) {
shrinklo[1] = boxlo[1];
shrinkhi[1] = boxhi[1];
}
if (shrinklo[2] == shrinkhi[2]) {
shrinklo[2] = boxlo[2];
shrinkhi[2] = boxhi[2];
}
// invoke RCB