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lammps/src/USER-INTEL/pppm_intel.h
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pppm_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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: William McDoniel (RWTH Aachen University)
Rodrigo Canales (RWTH Aachen University)
Markus Hoehnerbach (RWTH Aachen University)
W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#ifdef KSPACE_CLASS
KSpaceStyle(pppm/intel,PPPMIntel)
#else
#ifndef LMP_PPPMINTEL_H
#define LMP_PPPMINTEL_H
#include "pppm.h"
#include "fix_intel.h"
namespace LAMMPS_NS {
class PPPMIntel : public PPPM {
public:
PPPMIntel(class LAMMPS *, int, char **);
virtual ~PPPMIntel();
virtual void init();
virtual void compute(int, int);
virtual void pack_forward(int, FFT_SCALAR *, int, int *);
virtual void unpack_forward(int, FFT_SCALAR *, int, int *);
virtual double memory_usage();
void compute_first(int, int);
void compute_second(int, int);
void pack_buffers();
#ifdef _LMP_INTEL_OFFLOAD
int use_base();
#endif
protected:
FixIntel *fix;
int _use_lrt;
FFT_SCALAR **perthread_density;
FFT_SCALAR *particle_ekx;
FFT_SCALAR *particle_eky;
FFT_SCALAR *particle_ekz;
int _use_table;
int rho_points;
FFT_SCALAR **rho_lookup;
FFT_SCALAR **drho_lookup;
FFT_SCALAR half_rho_scale, half_rho_scale_plus;
int _use_packing;
FFT_SCALAR ***vdxy_brick;
FFT_SCALAR ***vdz0_brick;
FFT_SCALAR *work3;
class GridComm *cg_pack;
#ifdef _LMP_INTEL_OFFLOAD
int _use_base;
#endif
virtual void allocate();
template<class flt_t, class acc_t>
void test_function(IntelBuffers<flt_t,acc_t> *buffers);
void precompute_rho();
template<class flt_t, class acc_t>
void particle_map(IntelBuffers<flt_t,acc_t> *buffers);
template<class flt_t, class acc_t, int use_table>
void make_rho(IntelBuffers<flt_t,acc_t> *buffers);
template<class flt_t, class acc_t>
void make_rho(IntelBuffers<flt_t,acc_t> *buffers) {
if (_use_table == 1) {
make_rho<flt_t,acc_t,1>(buffers);
} else {
make_rho<flt_t,acc_t,0>(buffers);
}
}
void poisson_ik_intel();
template<class flt_t, class acc_t, int use_table, int use_packing>
void fieldforce_ik(IntelBuffers<flt_t,acc_t> *buffers);
template<class flt_t, class acc_t>
void fieldforce_ik(IntelBuffers<flt_t,acc_t> *buffers) {
if (_use_table == 1) {
if (_use_packing == 1) {
fieldforce_ik<flt_t, acc_t, 1, 1>(buffers);
} else {
fieldforce_ik<flt_t, acc_t, 1, 0>(buffers);
}
} else {
if (_use_packing == 1) {
fieldforce_ik<flt_t, acc_t, 0, 1>(buffers);
} else {
fieldforce_ik<flt_t, acc_t, 0, 0>(buffers);
}
}
}
template<class flt_t, class acc_t, int use_table>
void fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers);
template<class flt_t, class acc_t>
void fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers) {
if (_use_table == 1) {
fieldforce_ad<flt_t,acc_t,1>(buffers);
} else {
fieldforce_ad<flt_t,acc_t,0>(buffers);
}
}
FFT_SCALAR ***create3d_offset(FFT_SCALAR ***&, int, int, int,
int, int, int, const char *name);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: PPPM order greater than supported by USER-INTEL
There is a compile time limit on the maximum order for PPPM
in the USER-INTEL package that might be different from LAMMPS
*/
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