(a4eff9cc) · Commits · 郑智淋 / lammps

src/compute_group_group.cpp

+2 −1

Original line number	Diff line number	Diff line
		@@ -61,7 +61,8 @@ ComputeGroupGroup::~ComputeGroupGroup()

		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;
		cutsq = force->pair->cutsq;

+3 −2

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

+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

+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 FixInclude
		#include "fix_poems.h"
		#endif

		#ifdef FixClass
		FixStyle(poems,FixPOEMS)
		#endif

+0 −20

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 ComputeInclude
		#include "compute_ackland_atom.h"
		#endif

		#ifdef ComputeClass
		ComputeStyle(ackland/atom,ComputeAcklandAtom)
		#endif