186 lines
7.3 KiB
C++
186 lines
7.3 KiB
C++
/* ----------------------------------------------------------------------
|
|
LIGGGHTS - LAMMPS Improved for General Granular and Granular Heat
|
|
Transfer Simulations
|
|
|
|
LIGGGHTS is part of the CFDEMproject
|
|
www.liggghts.com | www.cfdem.com
|
|
|
|
This file was modified with respect to the release in LAMMPS
|
|
Modifications are Copyright 2009-2012 JKU Linz
|
|
Copyright 2012- DCS Computing GmbH, Linz
|
|
|
|
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 directory.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#include <string.h>
|
|
#include "verlet_implicit.h"
|
|
#include "neighbor.h"
|
|
#include "domain.h"
|
|
#include "comm.h"
|
|
#include "atom.h"
|
|
#include "force.h"
|
|
#include "pair.h"
|
|
#include "bond.h"
|
|
#include "angle.h"
|
|
#include "dihedral.h"
|
|
#include "improper.h"
|
|
#include "kspace.h"
|
|
#include "output.h"
|
|
#include "update.h"
|
|
#include "modify.h"
|
|
#include "compute.h"
|
|
#include "fix.h"
|
|
#include "timer.h"
|
|
#include "memory.h"
|
|
#include "error.h"
|
|
/*NL*/#include "debug_liggghts.h"
|
|
|
|
using namespace LAMMPS_NS;
|
|
|
|
/*NL*/ #define DEBUG_VERLET_IMP false //(update->ntimestep>54500) //false true //
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
VerletImplicit::VerletImplicit(LAMMPS *lmp, int narg, char **arg) :
|
|
Verlet(lmp, narg, arg) {}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
run for N steps iteratively
|
|
------------------------------------------------------------------------- */
|
|
|
|
void VerletImplicit::run(int n)
|
|
{
|
|
bigint ntimestep;
|
|
int nflag,sortflag;
|
|
|
|
int n_post_integrate = modify->n_post_integrate;
|
|
int n_pre_exchange = modify->n_pre_exchange;
|
|
int n_pre_neighbor = modify->n_pre_neighbor;
|
|
int n_pre_force = modify->n_pre_force;
|
|
int n_post_force = modify->n_post_force;
|
|
int n_end_of_step = modify->n_end_of_step;
|
|
|
|
if (atom->sortfreq > 0) sortflag = 1;
|
|
else sortflag = 0;
|
|
|
|
for (int i = 0; i < n; i++) {
|
|
|
|
ntimestep = ++update->ntimestep;
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen,"starting time-step " BIGINT_FORMAT "\n",update->ntimestep);__debug__(lmp);}
|
|
|
|
// neigh list build if required
|
|
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing neigh stuff\n");__debug__(lmp);}
|
|
nflag = neighbor->decide();
|
|
|
|
if (nflag == 1) {
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing pre_exchange\n");__debug__(lmp);}
|
|
if (n_pre_exchange) modify->pre_exchange();
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing pbc, reset_box, comm setup\n");__debug__(lmp);}
|
|
if (triclinic) domain->x2lamda(atom->nlocal);
|
|
domain->pbc();
|
|
if (domain->box_change) {
|
|
domain->reset_box();
|
|
/*NL*/ //if(balanceflag) domain->loadbalance_local_boxes();
|
|
comm->setup();
|
|
if (neighbor->style) neighbor->setup_bins();
|
|
}
|
|
timer->stamp();
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing exchange\n");__debug__(lmp);}
|
|
comm->exchange();
|
|
/*NL*/ //if (screen) fprintf(screen,"proc %d has %d owned particles\n",comm->me,atom->nlocal);
|
|
if (sortflag && ntimestep >= atom->nextsort) atom->sort();
|
|
comm->borders();
|
|
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
|
|
timer->stamp(TIME_COMM);
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing pre neigh\n");__debug__(lmp);}
|
|
if (n_pre_neighbor) modify->pre_neighbor();
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing neigh\n");__debug__(lmp);}
|
|
neighbor->build();
|
|
timer->stamp(TIME_NEIGHBOR);
|
|
}
|
|
|
|
do
|
|
{
|
|
ev_set(ntimestep);
|
|
|
|
// initial time integration
|
|
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing initial integrate\n");__debug__(lmp);}
|
|
modify->initial_integrate(vflag);
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing post integrate\n");__debug__(lmp);}
|
|
if (n_post_integrate) modify->post_integrate();
|
|
|
|
// regular communication here
|
|
|
|
timer->stamp();
|
|
comm->forward_comm();
|
|
timer->stamp(TIME_COMM);
|
|
|
|
// force computations
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing pre force\n");__debug__(lmp);}
|
|
force_clear();
|
|
if (n_pre_force) modify->pre_force(vflag);
|
|
|
|
timer->stamp();
|
|
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing pair force\n");__debug__(lmp);}
|
|
if (force->pair) {
|
|
force->pair->compute(eflag,vflag);
|
|
timer->stamp(TIME_PAIR);
|
|
}
|
|
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing molecular, kspace\n");__debug__(lmp);}
|
|
if (atom->molecular) {
|
|
if (force->bond) force->bond->compute(eflag,vflag);
|
|
if (force->angle) force->angle->compute(eflag,vflag);
|
|
if (force->dihedral) force->dihedral->compute(eflag,vflag);
|
|
if (force->improper) force->improper->compute(eflag,vflag);
|
|
timer->stamp(TIME_BOND);
|
|
}
|
|
|
|
if (kspace_compute_flag) {
|
|
force->kspace->compute(eflag,vflag);
|
|
timer->stamp(TIME_KSPACE);
|
|
}
|
|
|
|
// reverse communication of forces
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing reverse comm\n");__debug__(lmp);}
|
|
if (force->newton) {
|
|
comm->reverse_comm();
|
|
timer->stamp(TIME_COMM);
|
|
}
|
|
|
|
// force modifications, final time integration, diagnostics
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing post force\n");__debug__(lmp);}
|
|
if (n_post_force) modify->post_force(vflag);
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing final integrate\n");__debug__(lmp);}
|
|
modify->final_integrate();
|
|
}
|
|
while(modify->iterate_implicitly());
|
|
|
|
|
|
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing end of step\n");__debug__(lmp);}
|
|
if (n_end_of_step) modify->end_of_step();
|
|
|
|
// all output
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," doing output\n");__debug__(lmp);}
|
|
if (ntimestep == output->next) {
|
|
timer->stamp();
|
|
output->write(ntimestep);
|
|
timer->stamp(TIME_OUTPUT);
|
|
}
|
|
/*NL*/if(DEBUG_VERLET_IMP) {MPI_Barrier(world);if(comm->me==0 && screen)fprintf(screen," ts finished\n");__debug__(lmp);}
|
|
}
|
|
}
|