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fix_nve_limit.h
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Mon, Jul 29, 13:26
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rLAMMPS lammps
fix_nve_limit.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(nve/limit,FixNVELimit)
#else
#ifndef LMP_FIX_NVE_LIMIT_H
#define LMP_FIX_NVE_LIMIT_H
#include "fix.h"
namespace LAMMPS_NS {
class FixNVELimit : public Fix {
public:
FixNVELimit(class LAMMPS *, int, char **);
int setmask();
void init();
void initial_integrate(int);
void final_integrate();
void initial_integrate_respa(int, int, int);
void final_integrate_respa(int, int);
void reset_dt();
double compute_scalar();
private:
double dtv,dtf;
double *step_respa;
int ncount;
double xlimit,vlimitsq;
};
}
#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.
W: Should not use fix nve/limit with fix shake or fix rattle
This will lead to invalid constraint forces in the SHAKE/RATTLE
computation.
*/
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