lammps-sys 0.6.0

/* -*- 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(msst,FixMSST)

#else

#ifndef FIX_MSST_H
#define FIX_MSST_H

#include "fix.h"

namespace LAMMPS_NS {

class FixMSST : public Fix {
 public:
  FixMSST(class LAMMPS *, int, char **);
  ~FixMSST();
  int setmask();
  void init();
  void setup(int);
  void initial_integrate(int);
  void final_integrate();
  double compute_scalar();
  double compute_vector(int);
  void write_restart(FILE *);
  void restart(char *);
  int modify_param(int, char **);
  double memory_usage();

 private:
  double dtv,dtf,dthalf;           // full and half step sizes
  double boltz,nktv2p, mvv2e;      // Boltzmann factor and unit conversions
  double total_mass;               // mass of the computational cell

  double omega[3];                 // time derivative of the volume
  double p_current[3],dilation[3];
  double qmass;                    // effective cell mass
  double mu;                       // effective cell viscosity
  double tscale;                   // converts thermal energy to compressive
                                   // strain ke at simulation start
  int dftb;                        // flag for use with DFTB+

  double velocity_sum;             // sum of the velocities squared
  double damping;                  // damping function for TS force term at
                                   //   small volume difference (v0 - vol)
  double T0S0;                     // initial TS term for DFTB+ simulations
  double S_elec,S_elec_1,S_elec_2; // time history of electron entropy
                                   //   for DFTB+ simulaitons
  double TS_dot;                   // time derivative of TS term for
                                   //   DFTB+ simulations

  double **old_velocity;           // saved velocities

  int kspace_flag;                 // 1 if KSpace invoked, 0 if not
  int nrigid;                      // number of rigid fixes
  int *rfix;                       // indices of rigid fixes

  char *id_temp,*id_press;         // strings with identifiers of
  char *id_pe;                     // created computes

  class Compute *temperature;      // computes created to evaluate
  class Compute *pressure;         // thermodynamic quantities
  class Compute *pe;
  int tflag,pflag,vsflag,peflag;   // flags to keep track of computes that
                                   // were created

  // shock initial conditions

  double e0;                       // initial energy
  double v0;                       // initial volume
  double p0;                       // initial pressure
  double velocity;                 // velocity of the shock
  double lagrangian_position;      // Lagrangian location of computational cell
  int direction;                   // direction of shock
  int p0_set;                      // is pressure set
  int v0_set;                      // is volume set
  int e0_set;                      // is energy set
  double TS_int;                   // needed for conserved quantity
                                   //   with thermal electronic excitations
  double beta;                     // energy conservation scaling factor

  int maxold;                      // allocated size of old_velocity
  class FixExternal *fix_external; // ptr to fix external

  // functions

  void couple();
  void remap(int);
  double compute_etotal();
  double compute_vol();
  double compute_hugoniot();
  double compute_rayleigh();
  double compute_lagrangian_speed();
  double compute_lagrangian_position();
  double compute_vsum();
};

}

#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: Fix msst tscale must satisfy 0 <= tscale < 1

Self-explanatory.

E: Fix msst requires a periodic box

Self-explanatory.

E: Cannot use fix msst without per-type mass defined

Self-explanatory.

E: Could not find fix msst compute ID

Self-explanatory.

E: Fix msst compute ID does not compute temperature

Self-explanatory.

E: Fix msst compute ID does not compute pressure

Self-explanatory.

E: Fix msst compute ID does not compute potential energy

Self-explanatory.

E: Fix msst dftb cannot be used w/out fix external

UNDOCUMENTED

E: Could not find fix_modify temperature ID

The compute ID for computing temperature does not exist.

E: Fix_modify temperature ID does not compute temperature

The compute ID assigned to the fix must compute temperature.

W: Temperature for MSST is not for group all

User-assigned temperature to MSST fix does not compute temperature for
all atoms.  Since MSST computes a global pressure, the kinetic energy
contribution from the temperature is assumed to also be for all atoms.
Thus the pressure used by MSST could be inaccurate.

E: Could not find fix_modify pressure ID

The compute ID for computing pressure does not exist.

E: Fix_modify pressure ID does not compute pressure

The compute ID assigned to the fix must compute pressure.

*/