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lammps/src/QEQ/fix_qeq_dynamic.h
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fix_qeq_dynamic.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(qeq/dynamic,FixQEqDynamic)
#else
#ifndef LMP_FIX_QEQ_DYNAMIC_H
#define LMP_FIX_QEQ_DYNAMIC_H
#include "fix_qeq.h"
namespace LAMMPS_NS {
class FixQEqDynamic : public FixQEq {
public:
FixQEqDynamic(class LAMMPS *, int, char **);
~FixQEqDynamic() {}
void init();
void pre_force(int);
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
private:
double compute_eneg();
};
}
#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 qeq/dynamic requires atom attribute q
Self-explanatory.
E: Fix qeq/dynamic group has no atoms
Self-explanatory.
W: Fix qeq/dynamic tolerance may be too small for damped dynamics
Self-explanatory.
W: Charges did not converge at step %ld: %lg
Self-explanatory.
*/
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