97 lines
2.9 KiB
C++
97 lines
2.9 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: W. Michael Brown (Intel)
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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// clang-format off
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PairStyle(lj/cut/coul/long/intel,PairLJCutCoulLongIntel);
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// clang-format on
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#else
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#ifndef LMP_PAIR_LJ_CUT_COUL_LONG_INTEL_H
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#define LMP_PAIR_LJ_CUT_COUL_LONG_INTEL_H
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#include "fix_intel.h"
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#include "pair_lj_cut_coul_long.h"
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namespace LAMMPS_NS {
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class PairLJCutCoulLongIntel : public PairLJCutCoulLong {
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public:
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PairLJCutCoulLongIntel(class LAMMPS *);
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void compute(int, int) override;
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void init_style() override;
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typedef struct {
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float x, y, z;
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int w;
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} sng4_t;
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private:
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FixIntel *fix;
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int _cop, _lrt, _ccache_stride;
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template <class flt_t> class ForceConst;
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template <class flt_t, class acc_t>
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void compute(int eflag, int vflag, IntelBuffers<flt_t, acc_t> *buffers,
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const ForceConst<flt_t> &fc);
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template <int EFLAG, int NEWTON_PAIR, class flt_t, class acc_t>
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void eval(const int offload, const int vflag, IntelBuffers<flt_t, acc_t> *buffers,
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const ForceConst<flt_t> &fc, const int astart, const int aend);
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template <class flt_t, class acc_t>
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void pack_force_const(ForceConst<flt_t> &fc, IntelBuffers<flt_t, acc_t> *buffers);
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// ----------------------------------------------------------------------
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template <class flt_t> class ForceConst {
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public:
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typedef struct {
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flt_t cutsq, cut_ljsq, lj1, lj2;
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} c_force_t;
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typedef struct {
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flt_t lj3, lj4, offset, pad;
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} c_energy_t;
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typedef struct {
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flt_t r, dr, f, df;
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} table_t;
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_alignvar(flt_t special_coul[4], 64);
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_alignvar(flt_t special_lj[4], 64);
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flt_t g_ewald, tabinnersq;
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c_force_t **c_force;
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c_energy_t **c_energy;
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table_t *table;
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flt_t *etable, *detable, *ctable, *dctable;
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ForceConst() : _ntypes(0), _ntable(0) {}
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~ForceConst() { set_ntypes(0, 0, nullptr, _cop); }
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void set_ntypes(const int ntypes, const int ntable, Memory *memory, const int cop);
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private:
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int _ntypes, _ntable, _cop;
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Memory *_memory;
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};
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ForceConst<float> force_const_single;
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ForceConst<double> force_const_double;
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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