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pair_reax.h
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Sat, Oct 5, 22:07
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rLAMMPS lammps
pair_reax.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
(
reax
,
PairREAX
)
#else
#ifndef LMP_PAIR_REAX_H
#define LMP_PAIR_REAX_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairREAX
:
public
Pair
{
public:
PairREAX
(
class
LAMMPS
*
);
~
PairREAX
();
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
void
init_style
();
double
init_one
(
int
,
int
);
double
memory_usage
();
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
*
);
private:
double
cutmax
;
double
rcutvsq
,
rcutbsq
;
int
iprune
,
ihb
,
ihbnew
,
itripstaball
;
double
hbcut
,
swb
;
double
swa
;
double
swc0
,
swc1
,
swc2
,
swc3
,
swc4
,
swc5
,
swc6
,
swc7
;
double
precision
;
int
packflag
;
struct
ff_params
{
double
rcutsq
;
int
np
;
double
*
params
;
};
ff_params
*
param_list
;
int
*
map
;
int
nentries
;
double
chpot
;
int
*
arow_ptr
,
*
acol_ind
;
double
*
ch
,
*
elcvec
;
double
*
rcg
,
*
wcg
,
*
pcg
,
*
poldcg
,
*
qcg
;
double
*
aval
;
int
nmax
,
matmax
;
void
allocate
();
void
read_files
(
char
*
,
char
*
);
void
neigh_f2c
(
int
,
int
*
,
int
*
,
int
**
);
void
neigh_c2f
(
int
,
int
*
,
int
*
,
int
**
);
void
write_reax_positions
();
void
write_reax_vlist
();
void
read_reax_forces
();
void
read_reax_atom_virial
();
void
taper_setup
();
double
taper_E
(
const
double
&
,
const
double
&
);
double
taper_F
(
const
double
&
,
const
double
&
);
void
compute_charge
(
double
&
);
void
sparse_product
(
const
int
&
,
const
int
&
,
const
int
&
,
double
[],
int
[],
int
[],
double
[],
double
[]);
void
cg_solve
(
const
int
&
,
const
int
&
,
double
[],
int
[],
int
[],
double
[],
double
[]);
void
charge_reax
(
const
int
&
,
const
int
&
,
double
[],
double
[],
int
[],
int
[],
double
[]);
};
}
#endif
#endif
/* ERROR/WARNING messages:
W: pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c
Self-explanatory.
E: Reax_defs.h setting for NATDEF is too small
Edit the setting in the ReaxFF library and re-compile the
library and re-build LAMMPS.
E: Reax_defs.h setting for NNEIGHMAXDEF is too small
Edit the setting in the ReaxFF library and re-compile the
library and re-build LAMMPS.
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 currently use pair reax with pair hybrid
This is not yet supported.
E: Pair style reax requires atom IDs
This is a requirement to use the ReaxFF potential.
E: Pair style reax requires newton pair on
This is a requirement to use the ReaxFF potential.
E: Pair style reax requires atom attribute q
The atom style defined does not have this attribute.
W: Not using real units with pair reax
This is most likely an error, unless you have created your own ReaxFF
parameter file in a different set of units.
E: Invalid REAX atom type
There is a mis-match between LAMMPS atom types and the elements
listed in the ReaxFF force field file.
*/
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