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fix_msst.h
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Sat, May 25, 05:01

fix_msst.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(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: 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.
*/

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