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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15651 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-09-27 15:08:34 +00:00
parent b68e954761
commit 43633180eb
4 changed files with 371 additions and 153 deletions
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78
src/fix_balance.cpp
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@ -23,6 +23,8 @@
#include "irregular.h"
#include "force.h"
#include "kspace.h"
#include "modify.h"
#include "fix_store.h"
#include "rcb.h"
#include "error.h"
@ -35,7 +37,7 @@ enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files
/* ---------------------------------------------------------------------- */
FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), fp(NULL)
Fix(lmp, narg, arg), balance(NULL), irregular(NULL)
{
if (narg < 6) error->all(FLERR,"Illegal fix balance command");
@ -47,7 +49,7 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
extvector = 0;
global_freq = 1;
// parse arguments
// parse required arguments
int dimension = domain->dimension;
@ -62,7 +64,8 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
int iarg = 5;
if (lbstyle == SHIFT) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix balance command");
if (strlen(arg[iarg+1]) > 3) error->all(FLERR,"Illegal fix balance command");
if (strlen(arg[iarg+1]) > 3)
error->all(FLERR,"Illegal fix balance command");
strcpy(bstr,arg[iarg+1]);
nitermax = force->inumeric(FLERR,arg[iarg+2]);
if (nitermax <= 0) error->all(FLERR,"Illegal fix balance command");
@ -73,22 +76,7 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
iarg++;
}
// optional args
outflag = 0;
int outarg = 0;
fp = NULL;
while (iarg < narg) {
if (strcmp(arg[iarg],"out") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix balance command");
outflag = 1;
outarg = iarg+1;
iarg += 2;
} else error->all(FLERR,"Illegal fix balance command");
}
// error check
// error checks
if (lbstyle == SHIFT) {
int blen = strlen(bstr);
@ -108,37 +96,35 @@ FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
// create instance of Balance class
// if SHIFT, initialize it with params
// process remaining optional args via Balance
balance = new Balance(lmp);
if (lbstyle == SHIFT) balance->shift_setup(bstr,nitermax,thresh);
balance->options(iarg,narg,arg);
wtflag = balance->wtflag;
if (balance->varflag && nevery == 0)
error->all(FLERR,"Fix balance nevery = 0 cannot be used with weight var");
// create instance of Irregular class
irregular = new Irregular(lmp);
// output file
if (outflag && comm->me == 0) {
fp = fopen(arg[outarg],"w");
if (fp == NULL) error->one(FLERR,"Cannot open fix balance output file");
}
// only force reneighboring if nevery > 0
if (nevery) force_reneighbor = 1;
// compute initial outputs
imbfinal = imbprev = balance->imbalance_nlocal(maxperproc);
itercount = 0;
pending = 0;
imbfinal = imbprev = maxloadperproc = 0.0;
}
/* ---------------------------------------------------------------------- */
FixBalance::~FixBalance()
{
if (fp) fclose(fp);
delete balance;
delete irregular;
}
@ -155,10 +141,19 @@ int FixBalance::setmask()
/* ---------------------------------------------------------------------- */
void FixBalance::post_constructor()
{
if (wtflag) balance->weight_storage(id);
}
/* ---------------------------------------------------------------------- */
void FixBalance::init()
{
if (force->kspace) kspace_flag = 1;
else kspace_flag = 0;
balance->init_imbalance();
}
/* ---------------------------------------------------------------------- */
@ -188,10 +183,11 @@ void FixBalance::setup_pre_exchange()
// perform a rebalance if threshhold exceeded
imbnow = balance->imbalance_nlocal(maxperproc);
balance->set_weights();
imbnow = balance->imbalance_factor(maxloadperproc);
if (imbnow > thresh) rebalance();
// next_reneighbor = next time to force reneighboring
// next timestep to rebalance
if (nevery) next_reneighbor = (update->ntimestep/nevery)*nevery + nevery;
}
@ -214,15 +210,15 @@ void FixBalance::pre_exchange()
domain->reset_box();
if (domain->triclinic) domain->lamda2x(atom->nlocal);
// return if imbalance < threshhold
// perform a rebalance if threshhold exceeded
// if weight variable is used, wrap weight setting in clear/add compute
imbnow = balance->imbalance_nlocal(maxperproc);
if (imbnow <= thresh) {
if (nevery) next_reneighbor = (update->ntimestep/nevery)*nevery + nevery;
return;
}
if (balance->varflag) modify->clearstep_compute();
balance->set_weights();
if (balance->varflag) modify->addstep_compute(update->ntimestep + nevery);
rebalance();
imbnow = balance->imbalance_factor(maxloadperproc);
if (imbnow > thresh) rebalance();
// next timestep to rebalance
@ -237,7 +233,7 @@ void FixBalance::pre_exchange()
void FixBalance::pre_neighbor()
{
if (!pending) return;
imbfinal = balance->imbalance_nlocal(maxperproc);
imbfinal = balance->imbalance_factor(maxloadperproc);
pending = 0;
}
@ -262,7 +258,7 @@ void FixBalance::rebalance()
// output of new decomposition
if (outflag) balance->dumpout(update->ntimestep,fp);
if (balance->outflag) balance->dumpout(update->ntimestep);
// reset proc sub-domains
// check and warn if any proc's subbox is smaller than neigh skin
@ -277,8 +273,10 @@ void FixBalance::rebalance()
// else allow caller's comm->exchange() to do it
if (domain->triclinic) domain->x2lamda(atom->nlocal);
if (wtflag) balance->fixstore->disable = 0;
if (lbstyle == BISECTION) irregular->migrate_atoms(0,1,sendproc);
else if (irregular->migrate_check()) irregular->migrate_atoms();
if (wtflag) balance->fixstore->disable = 1;
if (domain->triclinic) domain->lamda2x(atom->nlocal);
// invoke KSpace setup_grid() to adjust to new proc sub-domains
@ -306,7 +304,7 @@ double FixBalance::compute_scalar()
double FixBalance::compute_vector(int i)
{
if (i == 0) return (double) maxperproc;
if (i == 0) return maxloadperproc;
if (i == 1) return (double) itercount;
return imbprev;
}