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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@254 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-01-30 00:22:05 +00:00
parent 9cdbeaf9f2
commit 209f169cbc
414 changed files with 6935 additions and 10462 deletions
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27
src/min_cg.cpp
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@ -1,7 +1,7 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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
@ -36,12 +36,13 @@
#include "thermo.h"
#include "update.h"
#include "modify.h"
#include "fix.h"
#include "fix_minimize.h"
#include "timer.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
@ -52,9 +53,11 @@
#define SCAN 0 // same as in min.cpp
#define SECANT 1
/* ----------------------------------------------------------------------
initialization before run
------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
MinCG::MinCG(LAMMPS *lmp) : Min(lmp) {}
/* ---------------------------------------------------------------------- */
void MinCG::init()
{
@ -67,9 +70,7 @@ void MinCG::init()
fixarg[2] = "MINIMIZE";
modify->add_fix(3,fixarg);
delete [] fixarg;
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"MINIMIZE") == 0) ifix_minimize = i;
fix_minimize = (FixMinimize *) modify->fix[modify->nfix-1];
// zero gradient vectors before first atom exchange
@ -92,7 +93,7 @@ void MinCG::init()
granflag = 0;
if (atom->check_style("granular")) granflag = 1;
pairflag = 1;
if (strcmp(atom->style,"granular") == 0) pairflag = 0;
if (strcmp(atom->atom_style,"granular") == 0) pairflag = 0;
// reset reneighboring criteria if necessary
@ -132,7 +133,6 @@ void MinCG::run()
setup();
setup_vectors();
output->thermo->fix_compute_pe();
output->thermo->compute_pe();
ecurrent = output->thermo->potential_energy;
@ -337,9 +337,9 @@ void MinCG::iterate(int n)
void MinCG::setup_vectors()
{
ndof = 3 * atom->nlocal;
if (ndof) g = ((FixMinimize *) modify->fix[ifix_minimize])->gradient[0];
if (ndof) g = fix_minimize->gradient[0];
else g = NULL;
if (ndof) h = ((FixMinimize *) modify->fix[ifix_minimize])->searchdir[0];
if (ndof) h = fix_minimize->searchdir[0];
else h = NULL;
}
@ -415,7 +415,6 @@ void MinCG::eng_force(int *pndof, double **px, double **ph, double *peng)
// compute potential energy of system via Thermo
output->thermo->fix_compute_pe();
output->thermo->compute_pe();
ecurrent = output->thermo->potential_energy;