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lammps/src/fix_balance.cpp
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fix_balance.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include <string.h>
#include <stdlib.h>
#include "fix_balance.h"
#include "balance.h"
#include "update.h"
#include "atom.h"
#include "comm.h"
#include "domain.h"
#include "modify.h"
#include "neighbor.h"
#include "irregular.h"
#include "force.h"
#include "kspace.h"
#include "rcb.h"
#include "error.h"
#include "imbalance_group.h"
#include "imbalance_time.h"
#include "imbalance_neigh.h"
#include "imbalance_store.h"
#include "imbalance_var.h"
#include "fix_store.h"
using namespace LAMMPS_NS;
using namespace FixConst;
enum{SHIFT,BISECTION};
enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files
/* ---------------------------------------------------------------------- */
FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg < 6) error->all(FLERR,"Illegal fix balance command");
box_change_domain = 1;
scalar_flag = 1;
extscalar = 0;
vector_flag = 1;
size_vector = 3;
extvector = 0;
global_freq = 1;
// parse arguments
int dimension = domain->dimension;
nevery = force->inumeric(FLERR,arg[3]);
if (nevery < 0) error->all(FLERR,"Illegal fix balance command");
thresh = force->numeric(FLERR,arg[4]);
if (strcmp(arg[5],"shift") == 0) lbstyle = SHIFT;
else if (strcmp(arg[5],"rcb") == 0) lbstyle = BISECTION;
else error->all(FLERR,"Illegal fix balance command");
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");
strcpy(bstr,arg[iarg+1]);
nitermax = force->inumeric(FLERR,arg[iarg+2]);
if (nitermax <= 0) error->all(FLERR,"Illegal fix balance command");
stopthresh = force->numeric(FLERR,arg[iarg+3]);
if (stopthresh < 1.0) error->all(FLERR,"Illegal fix balance command");
iarg += 4;
} else if (lbstyle == BISECTION) {
iarg++;
}
// create instance of Balance class. required for processing group flags.
balance = new Balance(lmp);
// process optional keywords
// get max number of imbalance weight flags/classes
nimbalance = 0;
imbalance = NULL;
for (int i=iarg; i < narg; ++i)
if (strcmp(arg[i],"weight") == 0) ++nimbalance;
if (nimbalance) imbalance = new Imbalance*[nimbalance];
outflag = 0;
int outarg = 0;
fp = NULL;
nimbalance = 0;
imb_fix = 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 if (strcmp(arg[iarg],"weight") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix balance command");
Imbalance *imb;
int nopt = 0;
if (strcmp(arg[iarg+1],"group") == 0) {
imb = new ImbalanceGroup(lmp);
nopt = imb->options(narg-iarg,arg+iarg+2);
imbalance[nimbalance] = imb;
} else if (strcmp(arg[iarg+1],"time") == 0) {
imb = new ImbalanceTime(lmp);
nopt = imb->options(narg-iarg,arg+iarg+2);
imbalance[nimbalance] = imb;
} else if (strcmp(arg[iarg+1],"neigh") == 0) {
imb = new ImbalanceNeigh(lmp);
nopt = imb->options(narg-iarg,arg+iarg+2);
imbalance[nimbalance] = imb;
} else if (strcmp(arg[iarg+1],"var") == 0) {
imb = new ImbalanceVar(lmp);
nopt = imb->options(narg-iarg,arg+iarg+2);
imbalance[nimbalance] = imb;
} else if (strcmp(arg[iarg+1],"store") == 0) {
imb = new ImbalanceStore(lmp);
nopt = imb->options(narg-iarg,arg+iarg+2);
imbalance[nimbalance] = imb;
} else {
error->all(FLERR,"Unknown balance weight method");
}
++nimbalance;
iarg += 2+nopt;
} else error->all(FLERR,"Illegal fix balance command");
}
// error check
if (lbstyle == SHIFT) {
int blen = strlen(bstr);
for (int i = 0; i < blen; i++) {
if (bstr[i] != 'x' && bstr[i] != 'y' && bstr[i] != 'z')
error->all(FLERR,"Fix balance shift string is invalid");
if (bstr[i] == 'z' && dimension == 2)
error->all(FLERR,"Fix balance shift string is invalid");
for (int j = i+1; j < blen; j++)
if (bstr[i] == bstr[j])
error->all(FLERR,"Fix balance shift string is invalid");
}
}
if (lbstyle == BISECTION && comm->style == 0)
error->all(FLERR,"Fix balance rcb cannot be used with comm_style brick");
// if SHIFT, initialize balance class with params
if (lbstyle == SHIFT) balance->shift_setup(bstr,nitermax,thresh);
// 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;
itercount = 0;
pending = 0;
imbfinal = imbprev = 0.0;
}
/* ---------------------------------------------------------------------- */
FixBalance::~FixBalance()
{
for (int i = 0; i < nimbalance; ++i)
delete imbalance[i];
delete[] imbalance;
if (imb_fix && (modify->nfix > 0)) {
modify->delete_fix(imb_fix->id);
imb_fix = NULL;
balance->set_imb_fix(NULL);
}
delete balance;
delete irregular;
if (fp) fclose(fp);
}
/* ---------------------------------------------------------------------- */
int FixBalance::setmask()
{
int mask = 0;
mask |= PRE_EXCHANGE;
mask |= PRE_NEIGHBOR;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixBalance::post_constructor()
{
// add per atom weight property, if weighted balancing is requested
if (nimbalance > 0) {
char *fixargs[6];
char *imb_id = new char[strlen(this->id)+19];
strcpy(imb_id,this->id);
strcat(imb_id,"_IMBALANCE_WEIGHTS");
fixargs[0] = imb_id;
fixargs[1] = (char *) "all";
fixargs[2] = (char *) "STORE";
fixargs[3] = (char *) "peratom";
fixargs[4] = (char *) "1";
fixargs[5] = (char *) "1";
modify->add_fix(6,fixargs);
imb_fix = (FixStore *) modify->fix[modify->nfix-1];
balance->set_imb_fix(imb_fix);
delete[] imb_id;
}
}
/* ---------------------------------------------------------------------- */
void FixBalance::init()
{
if (force->kspace) kspace_flag = 1;
else kspace_flag = 0;
}
/* ---------------------------------------------------------------------- */
void FixBalance::setup(int vflag)
{
// compute final imbalance factor if setup_pre_exchange() invoked balancer
// this is called at end of run setup, before output
pre_neighbor();
}
/* ---------------------------------------------------------------------- */
void FixBalance::setup_pre_exchange()
{
// insure atoms are in current box & update box via shrink-wrap
// has to be be done before rebalance() invokes Irregular::migrate_atoms()
// since it requires atoms be inside simulation box
// even though pbc() will be done again in Verlet::run()
// no exchange() since doesn't matter if atoms are assigned to correct procs
if (domain->triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
domain->reset_box();
if (domain->triclinic) domain->lamda2x(atom->nlocal);
// compute and apply imbalance weights for local atoms
if (nimbalance > 0) {
double * const weight = imb_fix->vstore;
for (int i = 0; i < atom->nlocal; ++i)
weight[i] = 1.0;
for (int n = 0; n < nimbalance; ++n)
imbalance[n]->compute(weight);
}
// compute initial outputs and perform a rebalance if threshhold exceeded
imbfinal = imbprev = imbnow = balance->imbalance_nlocal(maxperproc);
if (imbnow > thresh) rebalance();
// next_reneighbor = next time to force reneighboring
if (nevery) next_reneighbor = (update->ntimestep/nevery)*nevery + nevery;
}
/* ----------------------------------------------------------------------
perform dynamic load balancing
------------------------------------------------------------------------- */
void FixBalance::pre_exchange()
{
// return if not a rebalance timestep
if (nevery && update->ntimestep < next_reneighbor) return;
// insure atoms are in current box & update box via shrink-wrap
// no exchange() since doesn't matter if atoms are assigned to correct procs
if (domain->triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
domain->reset_box();
if (domain->triclinic) domain->lamda2x(atom->nlocal);
// compute and apply imbalance weights for local atoms
if (nimbalance > 0) {
double * const weight = imb_fix->vstore;
for (int i = 0; i < atom->nlocal; ++i)
weight[i] = 1.0;
for (int n = 0; n < nimbalance; ++n)
imbalance[n]->compute(weight);
}
// return if imbalance < threshhold
imbnow = balance->imbalance_nlocal(maxperproc);
if (imbnow <= thresh) {
if (nevery) next_reneighbor = (update->ntimestep/nevery)*nevery + nevery;
return;
}
rebalance();
// next timestep to rebalance
if (nevery) next_reneighbor = (update->ntimestep/nevery)*nevery + nevery;
}
/* ----------------------------------------------------------------------
compute final imbalance factor based on nlocal after comm->exchange()
only do this if rebalancing just occured
------------------------------------------------------------------------- */
void FixBalance::pre_neighbor()
{
if (!pending) return;
imbfinal = balance->imbalance_nlocal(maxperproc);
pending = 0;
}
/* ----------------------------------------------------------------------
perform dynamic load balancing
------------------------------------------------------------------------- */
void FixBalance::rebalance()
{
imbprev = imbnow;
// invoke balancer and reset comm->uniform flag
int *sendproc;
if (lbstyle == SHIFT) {
itercount = balance->shift();
comm->layout = LAYOUT_NONUNIFORM;
} else if (lbstyle == BISECTION) {
sendproc = balance->bisection();
comm->layout = LAYOUT_TILED;
}
// output of new decomposition
if (outflag) balance->dumpout(update->ntimestep,fp);
// reset proc sub-domains
// check and warn if any proc's subbox is smaller than neigh skin
// since may lead to lost atoms in exchange()
if (domain->triclinic) domain->set_lamda_box();
domain->set_local_box();
domain->subbox_too_small_check(neighbor->skin);
// move atoms to new processors via irregular()
// only needed if migrate_check() says an atom moves to far
// else allow caller's comm->exchange() to do it
if (domain->triclinic) domain->x2lamda(atom->nlocal);
if (lbstyle == BISECTION) irregular->migrate_atoms(0,1,sendproc);
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
if (kspace_flag) force->kspace->setup_grid();
// pending triggers pre_neighbor() to compute final imbalance factor
// can only be done after atoms migrate in caller's comm->exchange()
pending = 1;
}
/* ----------------------------------------------------------------------
return imbalance factor after last rebalance
------------------------------------------------------------------------- */
double FixBalance::compute_scalar()
{
return imbfinal;
}
/* ----------------------------------------------------------------------
return stats for last rebalance
------------------------------------------------------------------------- */
double FixBalance::compute_vector(int i)
{
if (i == 0) return (double) maxperproc;
if (i == 1) return (double) itercount;
return imbprev;
}
/* ----------------------------------------------------------------------
return # of bytes of allocated memory
------------------------------------------------------------------------- */
double FixBalance::memory_usage()
{
double bytes = irregular->memory_usage();
if (balance->rcb) bytes += balance->rcb->memory_usage();
return bytes;
}
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