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fix_neb.h
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Fri, Aug 23, 05:49
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Sun, Aug 25, 05:49 (2 d)
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rLAMMPS lammps
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.
*/
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