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pair_hybrid.h
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Mon, Jul 8, 04:11
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rLAMMPS lammps
pair_hybrid.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
(
hybrid
,
PairHybrid
)
#else
#ifndef LMP_PAIR_HYBRID_H
#define LMP_PAIR_HYBRID_H
#include "stdio.h"
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairHybrid
:
public
Pair
{
public:
int
nstyles
;
// # of different sub-styles
Pair
**
styles
;
// list of Pair style classes
char
**
keywords
;
// style name of each Pair style
int
*
multiple
;
// 0 if style used once, else Mth instance
PairHybrid
(
class
LAMMPS
*
);
virtual
~
PairHybrid
();
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
virtual
void
coeff
(
int
,
char
**
);
void
init_style
();
double
init_one
(
int
,
int
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
double
single
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
double
&
);
void
modify_params
(
int
narg
,
char
**
arg
);
double
memory_usage
();
void
compute_inner
();
void
compute_middle
();
void
compute_outer
(
int
,
int
);
void
*
extract
(
const
char
*
,
int
&
);
void
reset_dt
();
int
check_ijtype
(
int
,
int
,
char
*
);
protected:
int
**
nmap
;
// # of sub-styles itype,jtype points to
int
***
map
;
// list of sub-styles itype,jtype points to
char
**
allstyles
;
int
nallstyles
;
void
allocate
();
virtual
void
modify_requests
();
void
build_styles
();
int
known_style
(
char
*
);
};
}
#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: Pair style hybrid cannot have hybrid as an argument
Self-explanatory.
E: Pair style hybrid cannot have none as an argument
Self-explanatory.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair coeff for hybrid has invalid style
Style in pair coeff must have been listed in pair_style command.
E: Pair hybrid sub-style is not used
No pair_coeff command used a sub-style specified in the pair_style
command.
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: Invoked pair single on pair style none
A command (e.g. a dump) attempted to invoke the single() function on a
pair style none, which is illegal. You are probably attempting to
compute per-atom quantities with an undefined pair style.
E: Pair hybrid sub-style does not support single call
You are attempting to invoke a single() call on a pair style
that doesn't support it.
E: Coulomb cutoffs of pair hybrid sub-styles do not match
If using a Kspace solver, all Coulomb cutoffs of long pair styles must
be the same.
*/
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