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lammps/src/fix_langevin.h
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fix_langevin.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(langevin,FixLangevin)
#else
#ifndef LMP_FIX_LANGEVIN_H
#define LMP_FIX_LANGEVIN_H
#include "fix.h"
namespace LAMMPS_NS {
class FixLangevin : public Fix {
public:
FixLangevin(class LAMMPS *, int, char **);
virtual ~FixLangevin();
int setmask();
void init();
void setup(int);
virtual void post_force(int);
void post_force_respa(int, int, int);
virtual void end_of_step();
void reset_target(double);
void reset_dt();
int modify_param(int, char **);
virtual double compute_scalar();
double memory_usage();
virtual void *extract(const char *, int &);
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
protected:
int gjfflag,oflag,tallyflag,zeroflag,tbiasflag;
int flangevin_allocated;
double ascale;
double t_start,t_stop,t_period,t_target;
double *gfactor1,*gfactor2,*ratio;
double energy,energy_onestep;
double tsqrt;
int tstyle,tvar;
double gjffac;
char *tstr;
class AtomVecEllipsoid *avec;
int maxatom1,maxatom2;
double **flangevin;
double *tforce;
double **franprev;
int nvalues;
char *id_temp;
class Compute *temperature;
int nlevels_respa;
class RanMars *random;
int seed;
// comment next line to turn off templating
#define TEMPLATED_FIX_LANGEVIN
#ifdef TEMPLATED_FIX_LANGEVIN
template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
void post_force_templated();
#else
void post_force_untemplated(int, int, int,
int, int, int);
#endif
void omega_thermostat();
void angmom_thermostat();
void compute_target();
};
}
#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 langevin period must be > 0.0
The time window for temperature relaxation must be > 0
W: Energy tally does not account for 'zero yes'
The energy removed by using the 'zero yes' flag is not accounted
for in the energy tally and thus energy conservation cannot be
monitored in this case.
E: Fix langevin omega requires atom style sphere
Self-explanatory.
E: Fix langevin angmom requires atom style ellipsoid
Self-explanatory.
E: Variable name for fix langevin does not exist
Self-explanatory.
E: Variable for fix langevin is invalid style
It must be an equal-style variable.
E: Fix langevin omega requires extended particles
One of the particles has radius 0.0.
E: Fix langevin angmom requires extended particles
This fix option cannot be used with point particles.
E: Cannot zero Langevin force of 0 atoms
The group has zero atoms, so you cannot request its force
be zeroed.
E: Fix langevin variable returned negative temperature
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: Group for fix_modify temp != fix group
The fix_modify command is specifying a temperature computation that
computes a temperature on a different group of atoms than the fix
itself operates on. This is probably not what you want to do.
*/
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