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fix_eos_table_rx.h
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rLAMMPS lammps
fix_eos_table_rx.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 FIX_CLASS
FixStyle
(
eos
/
table
/
rx
,
FixEOStableRX
)
#else
#ifndef LMP_FIX_EOS_TABLE_RX_H
#define LMP_FIX_EOS_TABLE_RX_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixEOStableRX
:
public
Fix
{
public:
FixEOStableRX
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
FixEOStableRX
();
int
setmask
();
void
setup
(
int
);
virtual
void
init
();
virtual
void
post_integrate
();
virtual
void
end_of_step
();
void
energy_lookup
(
int
,
double
,
double
&
);
void
temperature_lookup
(
int
,
double
,
double
&
);
protected:
enum
{
LINEAR
};
int
tabstyle
,
tablength
;
struct
Table
{
int
ninput
;
double
lo
,
hi
;
double
*
rfile
,
*
efile
;
double
*
e2file
;
double
delta
,
invdelta
,
deltasq6
;
double
*
r
,
*
e
,
*
de
,
*
e2
;
};
int
ntables
;
Table
*
tables
,
*
tables2
;
void
allocate
();
void
null_table
(
Table
*
);
void
free_table
(
Table
*
);
void
read_table
(
Table
*
,
Table
*
,
char
*
,
char
*
);
void
bcast_table
(
Table
*
);
void
spline_table
(
Table
*
);
void
compute_table
(
Table
*
);
void
param_extract
(
Table
*
,
char
*
);
void
spline
(
double
*
,
double
*
,
int
,
double
,
double
,
double
*
);
double
splint
(
double
*
,
double
*
,
double
*
,
int
,
double
);
int
nspecies
;
void
read_file
(
char
*
);
double
*
dHf
,
*
energyCorr
,
*
tempCorrCoeff
,
*
moleculeCorrCoeff
;
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_forward_comm
(
int
,
int
,
double
*
);
int
*
eosSpecies
;
int
ncolumn
;
bool
rx_flag
;
};
}
#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: FixEOStableRX requires a fix rx command.
The fix rx command must come before the pair style command in the input file
E: There are no rx species specified
There must be at least one species specified through the fix rx command
E: Invalid eos/table/rx length
The eos/table/rx table must have more than one entry.
E: eos/table/rx values are not increasing
The equation-of-state must an increasing function
E: FixEOStableRX requires atom_style with internal temperature and energies (e.g. dpd)
Self-explanatory.
E: Internal temperature <= zero.
Self-explanatory.
E: Cannot open eos table/rx potential file %s
Self-explanatory.
E: Incorrect format in eos table/rx file
Self-explanatory.
E: Cannot open file %s
Self-explanatory.
E: Did not find keyword in table file
Self-explanatory.
E: Illegal fix eos/table/rx command
Incorrect number of arguments specified for the fix eos/table/rx command.
E: Invalid keyword in fix eos/table/rx parameters
Self-explanatory.
E: The number of columns in fix eos/table/rx does not match the number of species.
Self-explanatory. Check format for fix eos/table/rx file.
E: fix eos/table/rx parameters did not set N
The number of table entries was not set in the eos/table/rx file
W: Secant solver did not converge because table bounds were exceeded
The secant solver failed to converge, resulting in the lower or upper table bound temperature to be returned
E: NaN detected in secant solver.
Self-explanatory.
E: Maxit exceeded in secant solver
The maximum number of iterations was exceeded in the secant solver
*/
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