git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8365 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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src/fix_balance.cpp
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257
src/fix_balance.cpp
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "string.h"
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#include "stdlib.h"
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#include "fix_balance.h"
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#include "balance.h"
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#include "update.h"
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#include "domain.h"
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#include "atom.h"
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#include "comm.h"
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#include "irregular.h"
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#include "force.h"
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#include "kspace.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixBalance::FixBalance(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (narg < 7) error->all(FLERR,"Illegal fix balance command");
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box_change = 1;
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scalar_flag = 1;
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extscalar = 0;
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vector_flag = 1;
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size_vector = 3;
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extvector = 0;
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global_freq = 1;
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// parse arguments
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int dimension = domain->dimension;
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nevery = atoi(arg[3]);
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if (strlen(arg[4]) > 3) error->all(FLERR,"Illegal fix balance command");
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strcpy(bstr,arg[4]);
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nitermax = atoi(arg[5]);
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thresh = atof(arg[6]);
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if (nevery < 0 || nitermax <= 0 || thresh < 1.0)
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error->all(FLERR,"Illegal fix balance command");
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for (int i = 0; i < strlen(bstr); i++) {
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if (bstr[i] != 'x' && bstr[i] != 'y' && bstr[i] != 'z')
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error->all(FLERR,"Fix balance string is invalid");
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if (bstr[i] == 'z' && dimension == 2)
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error->all(FLERR,"Fix balance string is invalid for 2d simulation");
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for (int j = i+1; j < strlen(bstr); j++)
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if (bstr[i] == bstr[j])
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error->all(FLERR,"Fix balance string is invalid");
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}
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// optional args
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int outarg = 0;
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fp = NULL;
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int iarg = 7;
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while (iarg < narg) {
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if (strcmp(arg[iarg],"out") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix balance command");
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outarg = iarg+1;
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iarg += 2;
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} else error->all(FLERR,"Illegal fix balance command");
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}
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// create instance of Balance class and initialize it with params
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// create instance of Irregular class
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balance = new Balance(lmp);
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balance->dynamic_setup(bstr,nitermax,thresh);
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irregular = new Irregular(lmp);
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// output file
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if (outarg && comm->me == 0) {
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fp = fopen(arg[outarg],"w");
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if (fp == NULL) error->one(FLERR,"Cannot open fix balance output file");
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}
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// only force reneighboring if nevery > 0
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if (nevery) force_reneighbor = 1;
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// compute initial outputs
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imbfinal = imbprev = balance->imbalance_nlocal(maxperproc);
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itercount = 0;
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}
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/* ---------------------------------------------------------------------- */
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FixBalance::~FixBalance()
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{
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if (fp) fclose(fp);
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delete balance;
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delete irregular;
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}
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/* ---------------------------------------------------------------------- */
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int FixBalance::setmask()
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{
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int mask = 0;
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mask |= PRE_EXCHANGE;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixBalance::init()
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{
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// don't allow PPPM for now
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if (force->kspace && strstr(force->kspace_style,"pppm"))
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error->all(FLERR,"Cannot yet use fix balance with PPPM");
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}
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/* ---------------------------------------------------------------------- */
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void FixBalance::setup_pre_exchange()
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{
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// insure atoms are in current box & update box via shrink-wrap
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// no exchange() since doesn't matter if atoms are assigned to correct procs
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if (domain->triclinic) domain->x2lamda(atom->nlocal);
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domain->pbc();
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domain->reset_box();
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if (domain->triclinic) domain->lamda2x(atom->nlocal);
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// perform a rebalance if threshhold exceeded
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imbnow = balance->imbalance_nlocal(maxperproc);
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if (imbnow > thresh) rebalance();
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// next_reneighbor = next time to force reneighboring
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if (nevery) next_reneighbor = (update->ntimestep/nevery)*nevery + nevery;
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}
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/* ----------------------------------------------------------------------
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perform dynamic load balancing
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------------------------------------------------------------------------- */
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void FixBalance::pre_exchange()
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{
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// return if not a rebalance timestep
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if (nevery && update->ntimestep < next_reneighbor) return;
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// insure atoms are in current box & update box via shrink-wrap
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// no exchange() since doesn't matter if atoms are assigned to correct procs
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if (domain->triclinic) domain->x2lamda(atom->nlocal);
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domain->pbc();
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domain->reset_box();
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if (domain->triclinic) domain->lamda2x(atom->nlocal);
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// return if imbalance < threshhold
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imbnow = balance->imbalance_nlocal(maxperproc);
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if (imbnow <= thresh) {
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if (nevery) next_reneighbor = (update->ntimestep/nevery)*nevery + nevery;
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return;
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}
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rebalance();
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// next timestep to rebalance
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if (nevery) next_reneighbor = (update->ntimestep/nevery)*nevery + nevery;
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}
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/* ----------------------------------------------------------------------
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perform dynamic load balancing
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------------------------------------------------------------------------- */
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void FixBalance::rebalance()
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{
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imbprev = imbnow;
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itercount = balance->dynamic();
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// output of final result
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if (fp) balance->dumpout(update->ntimestep,fp);
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// reset comm->uniform flag
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comm->uniform = 0;
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// reset proc sub-domains
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if (domain->triclinic) domain->set_lamda_box();
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domain->set_local_box();
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// if splits moved further than neighboring processor
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// move atoms to new processors via irregular()
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// only needed if migrate_check() says an atom moves to far,
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// else allow comm->exchange that follows in caller to do it
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if (domain->triclinic) domain->x2lamda(atom->nlocal);
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if (irregular->migrate_check()) irregular->migrate_atoms();
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if (domain->triclinic) domain->lamda2x(atom->nlocal);
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// NOTE: still to be implemented
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// check that sub-domains are valid with KSpace constraints
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// if (kspace_flag) force->kspace->check();
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// imbfinal = final imbalance based on final nlocal
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imbfinal = balance->imbalance_nlocal(maxperproc);
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}
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/* ----------------------------------------------------------------------
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return imbalance factor after last rebalance
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------------------------------------------------------------------------- */
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double FixBalance::compute_scalar()
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{
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return imbfinal;
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}
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/* ----------------------------------------------------------------------
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return stats for last rebalance
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------------------------------------------------------------------------- */
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double FixBalance::compute_vector(int i)
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{
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if (i == 0) return (double) maxperproc;
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if (i == 1) return (double) itercount;
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return imbprev;
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}
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/* ----------------------------------------------------------------------
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return # of bytes of allocated memory
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------------------------------------------------------------------------- */
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double FixBalance::memory_usage()
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{
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double bytes = irregular->memory_usage();
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return bytes;
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}
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