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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1210 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-12-04 15:18:21 +00:00
parent dc822cba98
commit 6a1b35489e
2 changed files with 24 additions and 1 deletions
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5
src/MEAM/pair_meam.cpp
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@ -119,6 +119,7 @@ PairMEAM::~PairMEAM()
void PairMEAM::compute(int eflag, int vflag)
{
int i,j,ii,n,inum_half,itype,jtype,errorflag;
double evdwl;
int *ilist_half,*jlist_half,*numneigh_half,**firstneigh_half;
int *numneigh_full,**firstneigh_full;
@ -131,6 +132,8 @@ void PairMEAM::compute(int eflag, int vflag)
if (eflag_atom || vflag_atom)
error->all("Pair style meam does not yet support peratom energy/virial");
int newton_pair = force->newton_pair;
// grow local arrays if necessary
if (atom->nmax > nmax) {
@ -294,7 +297,7 @@ void PairMEAM::compute(int eflag, int vflag)
// just sum global energy (for now)
if (evflag) ev_tally(0,0,nlocal,newton_pair,evdwl,0.0,0.0,0.0,0.0);
if (evflag) ev_tally(0,0,nlocal,newton_pair,evdwl,0.0,0.0,0.0,0.0,0.0);
if (vflag_fdotr) virial_compute();
}

20
src/style_meam.h
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@ -0,0 +1,20 @@
/* ----------------------------------------------------------------------
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 LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PairInclude
#include "pair_meam.h"
#endif
#ifdef PairClass
PairStyle(meam,PairMEAM)
#endif