forked from lijiext/lammps
107 lines
2.5 KiB
C++
107 lines
2.5 KiB
C++
/* -*- 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(temp/berendsen,FixTempBerendsen)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_FIX_TEMP_BERENDSEN_H
|
|
#define LMP_FIX_TEMP_BERENDSEN_H
|
|
|
|
#include "fix.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class FixTempBerendsen : public Fix {
|
|
public:
|
|
FixTempBerendsen(class LAMMPS *, int, char **);
|
|
~FixTempBerendsen();
|
|
int setmask();
|
|
void init();
|
|
void end_of_step();
|
|
int modify_param(int, char **);
|
|
void reset_target(double);
|
|
double compute_scalar();
|
|
virtual void *extract(const char *, int &);
|
|
|
|
private:
|
|
int which;
|
|
double t_start,t_stop,t_period,t_target;
|
|
double energy;
|
|
int tstyle,tvar;
|
|
char *tstr;
|
|
|
|
char *id_temp;
|
|
class Compute *temperature;
|
|
int tflag;
|
|
};
|
|
|
|
}
|
|
|
|
#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 temp/berendsen period must be > 0.0
|
|
|
|
Self-explanatory.
|
|
|
|
E: Variable name for fix temp/berendsen does not exist
|
|
|
|
Self-explanatory.
|
|
|
|
E: Variable for fix temp/berendsen is invalid style
|
|
|
|
Only equal-style variables can be used.
|
|
|
|
E: Temperature ID for fix temp/berendsen does not exist
|
|
|
|
Self-explanatory.
|
|
|
|
W: Cannot thermostat atoms in rigid bodies
|
|
|
|
UNDOCUMENTED
|
|
|
|
E: Computed temperature for fix temp/berendsen cannot be 0.0
|
|
|
|
Self-explanatory.
|
|
|
|
E: Fix temp/berendsen 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.
|
|
|
|
*/
|