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fix_neb.h
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Wed, May 29, 02:08

fix_neb.h
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/* -*- c++ -*- ----------------------------------------------------------
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,dotpath,dottangrad,gradlen,dotgrad;
int rclimber;
FixNEB(class LAMMPS *, int, char **);
~FixNEB();
int setmask();
void init();
void min_setup(int);
void min_post_force(int);
private:
int me,nprocs,nprocs_universe;
double kspring,kspringIni,kspringFinal,kspringPerp,EIniIni,EFinalIni;
bool StandardNEB,NEBLongRange,PerpSpring,FreeEndIni,FreeEndFinal;
bool FreeEndFinalWithRespToEIni,FinalAndInterWithRespToEIni;
int ireplica,nreplica;
int procnext,procprev;
int cmode;
MPI_Comm uworld;
MPI_Comm rootworld;
char *id_pe;
class Compute *pe;
int nebatoms;
int ntotal; // total # of atoms, NEB or not
int maxlocal; // size of xprev,xnext,tangent arrays
double *nlenall;
double **xprev,**xnext,**fnext,**springF;
double **tangent;
double **xsend,**xrecv; // coords to send/recv to/from other replica
double **fsend,**frecv; // coords to send/recv to/from other replica
tagint *tagsend,*tagrecv; // ditto for atom IDs
// info gathered from all procs in my replica
double **xsendall,**xrecvall; // coords to send/recv to/from other replica
double **fsendall,**frecvall; // force to send/recv to/from other replica
tagint *tagsendall,*tagrecvall; // ditto for atom IDs
int *counts,*displacements; // used for MPI_Gather
void inter_replica_comm();
void reallocate();
};
}
#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.
*/

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