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lammps/src/MISC/fix_ttm.h
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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-explanatory.
W: Too many inner timesteps in fix ttm
Self-explanatory.
*/
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