forked from lijiext/lammps
88 lines
2.4 KiB
C++
88 lines
2.4 KiB
C++
/* -*- 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 author: W. Michael Brown (Intel)
|
|
------------------------------------------------------------------------- */
|
|
|
|
#ifdef BOND_CLASS
|
|
|
|
BondStyle(harmonic/intel,BondHarmonicIntel)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_BOND_HARMONIC_INTEL_H
|
|
#define LMP_BOND_HARMONIC_INTEL_H
|
|
|
|
#include "bond_harmonic.h"
|
|
#include "fix_intel.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class BondHarmonicIntel : public BondHarmonic {
|
|
public:
|
|
BondHarmonicIntel(class LAMMPS *);
|
|
virtual ~BondHarmonicIntel();
|
|
virtual void compute(int, int);
|
|
virtual void init_style();
|
|
|
|
protected:
|
|
FixIntel *fix;
|
|
|
|
template <class flt_t> class ForceConst;
|
|
template <class flt_t, class acc_t>
|
|
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
|
|
const ForceConst<flt_t> &fc);
|
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
|
|
void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
|
|
const ForceConst<flt_t> &fc);
|
|
template <class flt_t, class acc_t>
|
|
void pack_force_const(ForceConst<flt_t> &fc,
|
|
IntelBuffers<flt_t, acc_t> *buffers);
|
|
|
|
#ifdef _LMP_INTEL_OFFLOAD
|
|
int _use_base;
|
|
#endif
|
|
|
|
template <class flt_t>
|
|
class ForceConst {
|
|
public:
|
|
typedef struct { flt_t k, r0; } fc_packed1;
|
|
fc_packed1 *fc;
|
|
|
|
ForceConst() : _nbondtypes(0) {}
|
|
~ForceConst() { set_ntypes(0, NULL); }
|
|
|
|
void set_ntypes(const int nbondtypes, Memory *memory);
|
|
|
|
private:
|
|
int _nbondtypes;
|
|
Memory *_memory;
|
|
};
|
|
ForceConst<float> force_const_single;
|
|
ForceConst<double> force_const_double;
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|
|
#endif
|
|
|
|
/* ERROR/WARNING messages:
|
|
|
|
E: Incorrect args for bond coefficients
|
|
|
|
Self-explanatory. Check the input script or data file.
|
|
|
|
*/
|