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fix_eos_cv.h
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Thu, Sep 26, 08:22
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rLAMMPS lammps
fix_eos_cv.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(eos/cv,FixEOScv)
#else
#ifndef LMP_FIX_EOS_CV_H
#define LMP_FIX_EOS_CV_H
#include "fix.h"
namespace LAMMPS_NS {
class FixEOScv : public Fix {
public:
FixEOScv(class LAMMPS *, int, char **);
virtual ~FixEOScv() {}
int setmask();
virtual void init();
virtual void post_integrate();
virtual void end_of_step();
protected:
double cvEOS;
};
}
#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: FixEOScv requires atom_style with internal temperature and energies (e.g. dpd)
Self-explanatory.
E: EOS cv must be > 0.0
The constant volume heat capacity must be larger than zero.
E: Internal temperature < zero
Self-explanatory. EOS may not be valid under current simulation conditions.
*/
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