59 lines
1.5 KiB
C++
59 lines
1.5 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, 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
|
|
// clang-format off
|
|
FixStyle(nve,FixNVE);
|
|
// clang-format on
|
|
#else
|
|
|
|
#ifndef LMP_FIX_NVE_H
|
|
#define LMP_FIX_NVE_H
|
|
|
|
#include "fix.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class FixNVE : public Fix {
|
|
public:
|
|
FixNVE(class LAMMPS *, int, char **);
|
|
|
|
int setmask() override;
|
|
void init() override;
|
|
void initial_integrate(int) override;
|
|
void final_integrate() override;
|
|
void initial_integrate_respa(int, int, int) override;
|
|
void final_integrate_respa(int, int) override;
|
|
void reset_dt() override;
|
|
|
|
protected:
|
|
double dtv, dtf;
|
|
double *step_respa;
|
|
int mass_require;
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#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.
|
|
|
|
*/
|