156 lines
3.7 KiB
C++
156 lines
3.7 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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// clang-format off
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FixStyle(ttm,FixTTM);
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// clang-format on
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#else
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#ifndef LMP_FIX_TTM_H
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#define LMP_FIX_TTM_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixTTM : public Fix {
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public:
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FixTTM(class LAMMPS *, int, char **);
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~FixTTM();
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int setmask();
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void init();
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void setup(int);
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void post_force(int);
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void post_force_respa(int, int, int);
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void post_force_setup(int);
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void post_force_respa_setup(int, int, int);
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void end_of_step();
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void reset_dt();
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void write_restart(FILE *);
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void restart(char *);
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int pack_restart(int, double *);
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void unpack_restart(int, int);
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int size_restart(int);
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int maxsize_restart();
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double memory_usage();
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void grow_arrays(int);
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double compute_vector(int);
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private:
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int nfileevery;
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int nlevels_respa;
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int seed;
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class RanMars *random;
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FILE *fp;
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int nxnodes, nynodes, nznodes;
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bigint total_nnodes;
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int ***nsum, ***nsum_all;
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double *gfactor1, *gfactor2, *ratio, **flangevin;
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double ***T_electron, ***T_electron_old;
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double ***sum_vsq, ***sum_mass_vsq;
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double ***sum_vsq_all, ***sum_mass_vsq_all;
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double ***net_energy_transfer, ***net_energy_transfer_all;
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double electronic_specific_heat, electronic_density;
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double electronic_thermal_conductivity;
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double gamma_p, gamma_s, v_0, v_0_sq;
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void read_initial_electron_temperatures(const char *);
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Cannot open file %s
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The specified file cannot be opened. Check that the path and name are
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correct. If the file is a compressed file, also check that the gzip
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executable can be found and run.
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E: Cannot open fix ttm file %s
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The output file for the fix ttm command cannot be opened. Check that
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the path and name are correct.
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E: Invalid random number seed in fix ttm command
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Random number seed must be > 0.
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E: Fix ttm electronic_specific_heat must be > 0.0
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Self-explanatory.
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E: Fix ttm electronic_density must be > 0.0
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Self-explanatory.
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E: Fix ttm electronic_thermal_conductivity must be >= 0.0
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Self-explanatory.
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E: Fix ttm gamma_p must be > 0.0
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Self-explanatory.
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E: Fix ttm gamma_s must be >= 0.0
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Self-explanatory.
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E: Fix ttm v_0 must be >= 0.0
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Self-explanatory.
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E: Fix ttm number of nodes must be > 0
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Self-explanatory.
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E: Cannot use fix ttm with 2d simulation
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This is a current restriction of this fix due to the grid it creates.
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E: Cannot use non-periodic boundares with fix ttm
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This fix requires a fully periodic simulation box.
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E: Cannot use fix ttm with triclinic box
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This is a current restriction of this fix due to the grid it creates.
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E: Electronic temperature dropped below zero
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Something has gone wrong with the fix ttm electron temperature model.
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E: Fix ttm electron temperatures must be > 0.0
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Self-explanatory.
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E: Initial temperatures not all set in fix ttm
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Self-explanatory.
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W: Too many inner timesteps in fix ttm
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Self-explanatory.
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*/
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