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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@26 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2006-09-27 19:51:33 +00:00
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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 "math.h"
#include "mpi.h"
#include "min_sd.h"
#include "atom.h"
#include "update.h"
#include "output.h"
#include "timer.h"
#define EPS 1.0e-6
/* ----------------------------------------------------------------------
minimization via steepest descent
------------------------------------------------------------------------- */
void MinSD::iterate(int n)
{
int i,fail;
double alpha,dot,dotall;
double *f;
f = atom->f[0];
for (int i = 0; i < ndof; i++) h[i] = f[i];
neval = 0;
for (niter = 0; niter < n; niter++) {
update->ntimestep++;
// line minimization along direction h from current atom->x
eprevious = ecurrent;
fail = (this->*linemin)(ndof,atom->x[0],h,ecurrent,dmin,dmax,alpha,neval);
// if max_eval exceeded, all done
// if linemin failed or energy did not decrease sufficiently, all done
if (neval >= update->max_eval) break;
if (fail || fabs(ecurrent-eprevious) <=
update->tolerance * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS))
break;
// set h to new f = -Grad(x)
// done if size sq of grad vector < EPS
f = atom->f[0];
dot = 0.0;
for (i = 0; i < ndof; i++) dot += f[i]*f[i];
MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);
if (dotall < EPS) break;
for (i = 0; i < ndof; i++) h[i] = f[i];
// output for thermo, dump, restart files
if (output->next == update->ntimestep) {
timer->stamp();
output->write(update->ntimestep);
timer->stamp(TIME_OUTPUT);
}
}
}