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fix_neb.h
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	/* ----------------------------------------------------------------------
	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 FIX_CLASS

	FixStyle(neb,FixNEB)

	#else

	#ifndef LMP_FIX_NEB_H
	#define LMP_FIX_NEB_H

	#include "fix.h"

	namespace LAMMPS_NS {

	class FixNEB : public Fix {
	public:
	double veng,plen,nlen;
	int rclimber;
	double gradvnorm;

	FixNEB(class LAMMPS , int, char *);
	~FixNEB();
	int setmask();
	void init();
	void min_setup(int);
	void min_post_force(int);

	private:
	double kspring;
	int ireplica,nreplica;
	int procnext,procprev;
	MPI_Comm uworld;

	char *id_pe;
	class Compute *pe;

	int nebatoms;
	double xprev,xnext;
	double **tangent;
	};

	}

	#endif
	#endif

	/* ERROR/WARNING messages:

	E: Illegal ... command

	Self-explanatory. Check the input script syntax and compare to the
	documentation for the command. You can use -echo screen as a
	command-line option when running LAMMPS to see the offending line.

	E: Potential energy ID for fix neb does not exist

	Self-explanatory.

	E: Atom count changed in fix neb

	This is not allowed in a NEB calculation.

	*/