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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;
template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
void post_force_templated();
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
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.
*/