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pair_sw.h
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Wed, Aug 21, 23:59
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rLAMMPS lammps
pair_sw.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 PAIR_CLASS
PairStyle
(
sw
,
PairSW
)
#else
#ifndef LMP_PAIR_SW_H
#define LMP_PAIR_SW_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairSW
:
public
Pair
{
public:
PairSW
(
class
LAMMPS
*
);
virtual
~
PairSW
();
virtual
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
double
init_one
(
int
,
int
);
void
init_style
();
protected:
struct
Param
{
double
epsilon
,
sigma
;
double
littlea
,
lambda
,
gamma
,
costheta
;
double
biga
,
bigb
;
double
powerp
,
powerq
;
double
tol
;
double
cut
,
cutsq
;
double
sigma_gamma
,
lambda_epsilon
,
lambda_epsilon2
;
double
c1
,
c2
,
c3
,
c4
,
c5
,
c6
;
int
ielement
,
jelement
,
kelement
;
};
double
cutmax
;
// max cutoff for all elements
int
nelements
;
// # of unique elements
char
**
elements
;
// names of unique elements
int
***
elem2param
;
// mapping from element triplets to parameters
int
*
map
;
// mapping from atom types to elements
int
nparams
;
// # of stored parameter sets
int
maxparam
;
// max # of parameter sets
Param
*
params
;
// parameter set for an I-J-K interaction
void
allocate
();
void
read_file
(
char
*
);
void
setup
();
void
twobody
(
Param
*
,
double
,
double
&
,
int
,
double
&
);
void
threebody
(
Param
*
,
Param
*
,
Param
*
,
double
,
double
,
double
*
,
double
*
,
double
*
,
double
*
,
int
,
double
&
);
};
}
#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: Pair style Stillinger-Weber requires atom IDs
This is a requirement to use the SW potential.
E: Pair style Stillinger-Weber requires newton pair on
See the newton command. This is a restriction to use the SW
potential.
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Cannot open Stillinger-Weber potential file %s
The specified SW potential file cannot be opened. Check that the path
and name are correct.
E: Incorrect format in Stillinger-Weber potential file
Incorrect number of words per line in the potential file.
E: Illegal Stillinger-Weber parameter
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
The potential file for a SW or Tersoff potential has more than
one entry for the same 3 ordered elements.
E: Potential file is missing an entry
The potential file for a SW or Tersoff potential does not have a
needed entry.
*/
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