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fix_nvk.h
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Mon, Sep 9, 15:57
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Wed, Sep 11, 15:57 (2 d)
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rLAMMPS lammps
fix_nvk.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(nvk,FixNVK)
#else
#ifndef LMP_FIX_NVK_H
#define LMP_FIX_NVK_H
#include "fix.h"
namespace LAMMPS_NS {
class FixNVK : public Fix {
public:
FixNVK(class LAMMPS *, int, char **);
virtual ~FixNVK() {}
int setmask();
virtual void init();
virtual void initial_integrate(int);
virtual void final_integrate();
virtual void initial_integrate_respa(int, int, int);
virtual void final_integrate_respa(int, int);
virtual void reset_dt();
protected:
double dtv,dtf;
double *step_respa;
int mass_require;
double K_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 nvk only supports group all
Self-explanatory.
E: Fix nvk not yet enabled for RESPA
Self-explanatory.
*/
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