From 6a1b35489e07b8dbbc05ab7ef59b9937695d2016 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 4 Dec 2007 15:18:21 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1210 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MEAM/pair_meam.cpp | 5 ++++- src/style_meam.h | 20 ++++++++++++++++++++ 2 files changed, 24 insertions(+), 1 deletion(-) diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp index 9d52f2c988..7b9ef0d145 100644 --- a/src/MEAM/pair_meam.cpp +++ b/src/MEAM/pair_meam.cpp @@ -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(); } diff --git a/src/style_meam.h b/src/style_meam.h index e69de29bb2..221a363f11 100644 --- a/src/style_meam.h +++ b/src/style_meam.h @@ -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