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pair_buck_coul_msm.h
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Wed, Oct 9, 10:00
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rLAMMPS lammps
pair_buck_coul_msm.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 PAIR_CLASS
PairStyle
(
buck
/
coul
/
msm
,
PairBuckCoulMSM
)
#else
#ifndef LMP_PAIR_BUCK_COUL_MSM_H
#define LMP_PAIR_BUCK_COUL_MSM_H
#include "pair_buck_coul_long.h"
namespace
LAMMPS_NS
{
class
PairBuckCoulMSM
:
public
PairBuckCoulLong
{
public:
PairBuckCoulMSM
(
class
LAMMPS
*
);
virtual
~
PairBuckCoulMSM
();
virtual
void
compute
(
int
,
int
);
virtual
double
single
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
double
&
);
virtual
void
*
extract
(
const
char
*
,
int
&
);
protected:
int
nmax
;
double
**
ftmp
;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
The kspace scalar pressure option cannot be used to obtain per-atom virial.
*/
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