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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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