103 lines
2.9 KiB
C++
103 lines
2.9 KiB
C++
// clang-format off
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/* -*- 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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Shun Xu (Computer Network Information Center, CAS)
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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// clang-format off
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PairStyle(dpd/intel,PairDPDIntel);
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// clang-format on
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#else
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#ifndef LMP_PAIR_DPD_INTEL_H
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#define LMP_PAIR_DPD_INTEL_H
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#include "fix_intel.h"
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#include "pair_dpd.h"
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#ifdef LMP_USE_MKL_RNG
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#include "mkl_vsl.h"
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#else
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#include "random_mars.h"
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#endif
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namespace LAMMPS_NS {
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class PairDPDIntel : public PairDPD {
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public:
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PairDPDIntel(class LAMMPS *);
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~PairDPDIntel() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void init_style() override;
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void read_restart_settings(FILE *) override;
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private:
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FixIntel *fix;
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int _cop, _onetype, _nrandom_thread;
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#ifdef LMP_USE_MKL_RNG
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VSLStreamStatePtr *random_thread;
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#else
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RanMars **random_thread;
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#endif
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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 ONETYPE, 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 icut, a0, gamma, sigma;
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} fc_packed1;
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_alignvar(flt_t special_lj[4], 64);
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fc_packed1 **param;
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flt_t **rand_buffer_thread;
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int *rngi;
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ForceConst() : _ntypes(0) {}
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~ForceConst() { set_ntypes(0, 0, 0, nullptr, _cop); }
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void set_ntypes(const int ntypes, const int nthreads, const int max_nbors, Memory *memory,
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const int cop);
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private:
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int _ntypes, _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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