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lammps/src/USER-INTEL/verlet_split_intel.h
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verlet_split_intel.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 INTEGRATE_CLASS
IntegrateStyle(verlet/split/intel,VerletSplitIntel)
#else
#ifndef LMP_VERLET_SPLIT_INTEL_H
#define LMP_VERLET_SPLIT_INTEL_H
#include "verlet_intel.h"
#ifdef LMP_INTEL_OFFLOAD
#include "fix_intel.h"
#endif
namespace LAMMPS_NS {
class VerletSplitIntel : public VerletIntel {
public:
VerletSplitIntel(class LAMMPS *, int, char **);
~VerletSplitIntel();
void init();
void setup();
void setup_minimal(int);
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
/* ERROR/WARNING messages:
E: Verlet/split requires 2 partitions
See the -partition command-line switch.
E: Verlet/split requires Rspace partition size be multiple of Kspace partition size
This is so there is an equal number of Rspace processors for every
Kspace processor.
E: Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim
This is controlled by the processors command.
W: No Kspace calculation with verlet/split
The 2nd partition performs a kspace calculation so the kspace_style
command must be used.
E: Verlet/split does not yet support TIP4P
This is a current limitation.
E: Cannot currently get per-atom virials with Intel package.
The Intel package does not yet support per-atom virial calculation.
*/
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