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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5457 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-01-04 19:12:58 +00:00
parent f3300e9536
commit d5aa03447b
27 changed files with 580 additions and 487 deletions
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7
src/min_cg.cpp
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@ -11,10 +11,11 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "mpi.h"
#include "math.h"
#include "string.h"
#include "mpi.h"
#include "min_cg.h"
#include "lmptype.h"
#include "atom.h"
#include "update.h"
#include "output.h"
@ -22,8 +23,6 @@
using namespace LAMMPS_NS;
#define MAXATOMS 0x7FFFFFFF
// EPS_ENERGY = minimum normalization for energy tolerance
#define EPS_ENERGY 1.0e-8
@ -52,7 +51,7 @@ int MinCG::iterate(int maxiter)
// nlimit = max # of CG iterations before restarting
// set to ndoftotal unless too big
int nlimit = static_cast<int> (MIN(MAXATOMS,ndoftotal));
int nlimit = static_cast<int> (MIN(MAXINT32,ndoftotal));
// initialize working vectors