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fix_temp_berendsen.h
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Tue, Oct 8, 15:37

fix_temp_berendsen.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(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.
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.
*/

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