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pair_agni.h
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Mon, Sep 9, 17:23
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rLAMMPS lammps
pair_agni.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 PAIR_CLASS
PairStyle
(
agni
,
PairAGNI
)
#else
#ifndef LMP_PAIR_AGNI_H
#define LMP_PAIR_AGNI_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairAGNI
:
public
Pair
{
public:
PairAGNI
(
class
LAMMPS
*
);
virtual
~
PairAGNI
();
virtual
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
virtual
void
coeff
(
int
,
char
**
);
virtual
double
init_one
(
int
,
int
);
virtual
void
init_style
();
struct
Param
{
double
cut
,
cutsq
;
double
*
eta
,
**
xU
,
*
yU
,
*
alpha
;
double
sigma
,
lambda
,
b
;
int
numeta
,
numtrain
,
ielement
;
};
protected:
double
cutmax
;
// max cutoff for all elements
int
nelements
;
// # of unique atom type labels
char
**
elements
;
// names of unique elements
int
*
elem2param
;
// mapping from element pairs to parameters
int
*
map
;
// mapping from atom types to elements
int
nparams
;
// # of stored parameter sets
Param
*
params
;
// parameter set for an I-J interaction
virtual
void
allocate
();
void
read_file
(
char
*
);
virtual
void
setup_params
();
};
}
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Cannot open AGNI potential file %s
The specified AGNI potential file cannot be opened. Check that the path
and name are correct.
E: Incorrect format in AGNI potential file
The potential file is not compatible with the AGNI pair style
implementation in this LAMMPS version.
*/
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