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fix_grem.h
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Mon, May 27, 00:41

fix_grem.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(grem,FixGrem)
#else
#ifndef LMP_FIX_GREM_H
#define LMP_FIX_GREM_H
#include "fix.h"
namespace LAMMPS_NS {
class FixGrem : public Fix {
public:
FixGrem(class LAMMPS *, int, char **);
~FixGrem();
int setmask();
void init();
void setup(int);
void min_setup(int);
void post_force(int);
void *extract(const char *, int &);
double scale_grem,lambda,eta,h0;
int pressflag;
private:
double tbath,pressref;
protected:
char *id_temp,*id_press,*id_ke,*id_pe,*id_nh;
class Compute *temperature,*pressure,*ke,*pe;
};
}
#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: Region ID for fix grem does not exist
Self-explanatory.
E: Variable name for fix grem does not exist
Self-explanatory.
E: Variable for fix grem is invalid style
Self-explanatory.
E: Cannot use variable energy with constant force in fix grem
This is because for constant force, LAMMPS can compute the change
in energy directly.
E: Must use variable energy with fix grem
Must define an energy variable when applying a dynamic
force during minimization.
*/

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