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verlet_split.h
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Fri, Aug 16, 17:14
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rLAMMPS lammps
verlet_split.h
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/* -------------------------------------------------------------------------
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 INTEGRATE_CLASS
IntegrateStyle
(
verlet
/
split
,
VerletSplit
)
#else
#ifndef LMP_VERLET_SPLIT_H
#define LMP_VERLET_SPLIT_H
#include "verlet.h"
namespace
LAMMPS_NS
{
class
VerletSplit
:
public
Verlet
{
public:
VerletSplit
(
class
LAMMPS
*
,
int
,
char
**
);
~
VerletSplit
();
void
init
();
void
run
(
int
);
bigint
memory_usage
();
private:
int
master
;
// 1 if an Rspace proc, 0 if Kspace
int
me_block
;
// proc ID within Rspace/Kspace block
int
ratio
;
// ratio of Rspace procs to Kspace procs
int
*
qsize
,
*
qdisp
,
*
xsize
,
*
xdisp
;
// MPI gather/scatter params for block comm
MPI_Comm
block
;
// communicator within one block
int
tip4p_flag
;
// 1 if PPPM/tip4p so do extra comm
double
**
f_kspace
;
// copy of Kspace forces on Rspace procs
int
maxatom
;
void
rk_setup
();
void
r2k_comm
();
void
k2r_comm
();
};
}
#endif
#endif
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