Loading src/MEAM/pair_meam.cpp +4 −1 Original line number Diff line number Diff line Loading @@ -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; Loading @@ -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) { Loading Loading @@ -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(); } Loading src/style_meam.h +20 −0 Original line number Diff line number Diff line /* ---------------------------------------------------------------------- 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 Loading
src/MEAM/pair_meam.cpp +4 −1 Original line number Diff line number Diff line Loading @@ -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; Loading @@ -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) { Loading Loading @@ -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(); } Loading
src/style_meam.h +20 −0 Original line number Diff line number Diff line /* ---------------------------------------------------------------------- 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
