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fix_ttm.h
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Tue, Aug 27, 12:54
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rLAMMPS lammps
fix_ttm.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
(
ttm
,
FixTTM
)
#else
#ifndef LMP_FIX_TTM_H
#define LMP_FIX_TTM_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixTTM
:
public
Fix
{
public:
FixTTM
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixTTM
();
int
setmask
();
void
init
();
void
setup
(
int
);
void
post_force
(
int
);
void
post_force_respa
(
int
,
int
,
int
);
void
post_force_setup
(
int
);
void
post_force_respa_setup
(
int
,
int
,
int
);
void
end_of_step
();
void
reset_dt
();
void
write_restart
(
FILE
*
);
void
restart
(
char
*
);
int
pack_restart
(
int
,
double
*
);
void
unpack_restart
(
int
,
int
);
int
size_restart
(
int
);
int
maxsize_restart
();
double
memory_usage
();
void
grow_arrays
(
int
);
double
compute_vector
(
int
);
private:
int
me
;
int
nfileevery
;
int
nlevels_respa
;
int
seed
;
class
RanMars
*
random
;
FILE
*
fp
,
*
fpr
;
int
nxnodes
,
nynodes
,
nznodes
,
total_nnodes
;
int
***
nsum
;
int
***
nsum_all
,
***
T_initial_set
;
double
*
gfactor1
,
*
gfactor2
,
*
ratio
;
double
**
flangevin
;
double
***
T_electron
,
***
T_electron_old
;
double
***
sum_vsq
,
***
sum_mass_vsq
;
double
***
sum_vsq_all
,
***
sum_mass_vsq_all
;
double
***
net_energy_transfer
,
***
net_energy_transfer_all
;
double
electronic_specific_heat
,
electronic_density
;
double
electronic_thermal_conductivity
;
double
gamma_p
,
gamma_s
,
v_0
,
v_0_sq
;
void
read_initial_electron_temperatures
();
};
}
#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: Cannot open file %s
The specified file cannot be opened. Check that the path and name are
correct. If the file is a compressed file, also check that the gzip
executable can be found and run.
E: Cannot open fix ttm file %s
The output file for the fix ttm command cannot be opened. Check that
the path and name are correct.
E: Invalid random number seed in fix ttm command
Random number seed must be > 0.
E: Fix ttm electronic_specific_heat must be > 0.0
Self-explanatory.
E: Fix ttm electronic_density must be > 0.0
Self-explanatory.
E: Fix ttm electronic_thermal_conductivity must be >= 0.0
Self-explanatory.
E: Fix ttm gamma_p must be > 0.0
Self-explanatory.
E: Fix ttm gamma_s must be >= 0.0
Self-explanatory.
E: Fix ttm v_0 must be >= 0.0
Self-explanatory.
E: Fix ttm number of nodes must be > 0
Self-explanatory.
E: Cannot use fix ttm with 2d simulation
This is a current restriction of this fix due to the grid it creates.
E: Cannot use nonperiodic boundares with fix ttm
This fix requires a fully periodic simulation box.
E: Cannot use fix ttm with triclinic box
This is a current restriction of this fix due to the grid it creates.
E: Electronic temperature dropped below zero
Something has gone wrong with the fix ttm electron temperature model.
E: Fix ttm electron temperatures must be > 0.0
Self-explanatory.
E: Initial temperatures not all set in fix ttm
Self-explantory.
W: Too many inner timesteps in fix ttm
Self-explanatory.
*/
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