jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1828 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-05-15 23:58:17 +00:00
parent 96dae5a76c
commit a4eff9cc14
6 changed files with 45 additions and 53 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
src/compute_group_group.cpp
View File

@ -61,7 +61,8 @@ ComputeGroupGroup::~ComputeGroupGroup()
void ComputeGroupGroup::init() void ComputeGroupGroup::init()
{ {
if (force->pair == NULL) error->all("Bad"); if (force->pair == NULL)
error->all("Compute group/group requires pair style be defined");
pair = force->pair; pair = force->pair;
cutsq = force->pair->cutsq; cutsq = force->pair->cutsq;

5
src/kspace.cpp
View File

@ -61,9 +61,10 @@ void KSpace::modify_params(int narg, char **arg)
if (iarg+2 > narg) error->all("Illegal kspace_modify command"); if (iarg+2 > narg) error->all("Illegal kspace_modify command");
slab_volfactor = atof(arg[iarg+1]); slab_volfactor = atof(arg[iarg+1]);
iarg += 2; iarg += 2;
if (slab_volfactor <= 1.0) error->all("Bad slab parameter"); if (slab_volfactor <= 1.0)
error->all("Bad kspace_modify slab parameter");
if (slab_volfactor < 2.0 && comm->me == 0) if (slab_volfactor < 2.0 && comm->me == 0)
error->warning("Slab parameter < 2.0 may cause unphysical behavior"); error->warning("Kspace_modify slab param < 2.0 may cause unphysical behavior");
slabflag = 1; slabflag = 1;
} else error->all("Illegal kspace_modify command"); } else error->all("Illegal kspace_modify command");
} }

20
src/style_meam.h
View File

@ -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

20
src/style_poems.h
View File

@ -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 FixInclude
#include "fix_poems.h"
#endif
#ifdef FixClass
FixStyle(poems,FixPOEMS)
#endif

20
src/style_user_ackland.h
View File

@ -1,20 +0,0 @@
/* ----------------------------------------------------------------------
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 ComputeInclude
#include "compute_ackland_atom.h"
#endif
#ifdef ComputeClass
ComputeStyle(ackland/atom,ComputeAcklandAtom)
#endif

30
src/style_user_ewaldn.h
View File

@ -1,30 +0,0 @@
/* ----------------------------------------------------------------------
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 KSpaceInclude
#include "ewald_n.h"
#endif
#ifdef KSpaceClass
KSpaceStyle(ewald/n,EwaldN)
#endif
#ifdef PairInclude
#include "pair_buck_coul.h"
#include "pair_lj_coul.h"
#endif
#ifdef PairClass
PairStyle(buck/coul,PairBuckCoul)
PairStyle(lj/coul,PairLJCoul)
#endif