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pair_meam.h
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Tue, Jun 4, 23:11
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rLAMMPS lammps
pair_meam.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
(
meam
,
PairMEAM
)
#else
#ifndef LMP_PAIR_MEAM_H
#define LMP_PAIR_MEAM_H
extern
"C"
{
void
meam_setup_global_
(
int
*
,
int
*
,
double
*
,
int
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
int
*
);
void
meam_setup_param_
(
int
*
,
double
*
,
int
*
,
int
*
,
int
*
);
void
meam_setup_done_
(
double
*
);
void
meam_dens_init_
(
int
*
,
int
*
,
int
*
,
int
*
,
int
*
,
double
*
,
int
*
,
int
*
,
int
*
,
int
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
int
*
);
void
meam_dens_final_
(
int
*
,
int
*
,
int
*
,
int
*
,
int
*
,
double
*
,
double
*
,
int
*
,
int
*
,
int
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
int
*
);
void
meam_force_
(
int
*
,
int
*
,
int
*
,
int
*
,
int
*
,
int
*
,
double
*
,
double
*
,
int
*
,
int
*
,
int
*
,
double
*
,
int
*
,
int
*
,
int
*
,
int
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
,
int
*
);
void
meam_cleanup_
();
}
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairMEAM
:
public
Pair
{
public:
PairMEAM
(
class
LAMMPS
*
);
~
PairMEAM
();
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
void
init_style
();
void
init_list
(
int
,
class
NeighList
*
);
double
init_one
(
int
,
int
);
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_forward_comm
(
int
,
int
,
double
*
);
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
double
memory_usage
();
private:
double
cutmax
;
// max cutoff for all elements
int
nelements
;
// # of unique elements
char
**
elements
;
// names of unique elements
double
*
mass
;
// mass of each element
int
*
map
;
// mapping from atom types to elements
int
*
fmap
;
// Fortran version of map array for MEAM lib
int
maxneigh
;
double
*
scrfcn
,
*
dscrfcn
,
*
fcpair
;
int
nmax
;
double
*
rho
,
*
rho0
,
*
rho1
,
*
rho2
,
*
rho3
,
*
frhop
;
double
*
gamma
,
*
dgamma1
,
*
dgamma2
,
*
dgamma3
,
*
arho2b
;
double
**
arho1
,
**
arho2
,
**
arho3
,
**
arho3b
,
**
t_ave
,
**
tsq_ave
;
void
allocate
();
void
read_files
(
char
*
,
char
*
);
void
neigh_strip
(
int
,
int
*
,
int
*
,
int
**
);
void
neigh_f2c
(
int
,
int
*
,
int
*
,
int
**
);
void
neigh_c2f
(
int
,
int
*
,
int
*
,
int
**
);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: MEAM library error %d
A call to the MEAM Fortran library returned an error.
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 MEAM requires newton pair on
See the newton command. This is a restriction to use the MEAM
potential.
E: Cannot open MEAM potential file %s
The specified MEAM potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect format in MEAM potential file
Incorrect number of words per line in the potential file.
E: Unrecognized lattice type in MEAM file 1
The lattice type in an entry of the MEAM library file is not
valid.
E: Did not find all elements in MEAM library file
The requested elements were not found in the MEAM file.
E: Keyword %s in MEAM parameter file not recognized
Self-explanatory.
E: Unrecognized lattice type in MEAM file 2
The lattice type in an entry of the MEAM parameter file is not
valid.
*/
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