verlet_split.h
7060c62c8d43lammm-master

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