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fix_qeq_comb.h
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Sat, Jun 22, 12:28

fix_qeq_comb.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/comb,FixQEQComb)
#else
#ifndef LMP_FIX_QEQ_COMB_H
#define LMP_FIX_QEQ_COMB_H
#include <stdio.h>
#include "fix.h"
namespace LAMMPS_NS {
class FixQEQComb : public Fix {
public:
FixQEQComb(class LAMMPS *, int, char **);
virtual ~FixQEQComb();
int setmask();
virtual void init();
void setup(int);
virtual void post_force(int);
void post_force_respa(int,int,int);
double memory_usage();
int pack_forward_comm(int , int *, double *, int, int *);
void unpack_forward_comm(int , int , double *);
void min_post_force(int);
protected:
int me,firstflag;
double precision;
int ilevel_respa;
bigint ngroup;
FILE *fp;
class PairComb *comb;
class PairComb3 *comb3;
int nmax;
double *qf,*q1,*q2;
};
}
#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: Cannot open fix qeq/comb file %s
The output file for the fix qeq/combs command cannot be opened.
Check that the path and name are correct.
E: Fix qeq/comb requires atom attribute q
An atom style with charge must be used to perform charge equilibration.
E: Must use pair_style comb or comb3 with fix qeq/comb
Self-explanatory.
E: Fix qeq/comb group has no atoms
Self-explanatory.
*/

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