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lammps/src/USER-INTEL/pair_tersoff_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 PAIR_CLASS
PairStyle(tersoff/intel,PairTersoffIntel)
#else
#ifndef LMP_PAIR_TERSOFF_INTEL_H
#define LMP_PAIR_TERSOFF_INTEL_H
#include "pair.h"
#include "fix_intel.h"
#include "pair_tersoff.h"
namespace LAMMPS_NS {
class PairTersoffIntel : public PairTersoff {
public:
PairTersoffIntel(class LAMMPS *);
virtual void compute(int, int);
void init_style();
#ifdef __INTEL_COMPILER
protected:
typedef struct { float x,y,z; int w; } sng4_t;
private:
FixIntel *fix;
int _cop;
public: // wo needs secrets?
// ----------------------------------------------------------------------
//
template <class flt_t>
class ForceConst {
public:
typedef struct { flt_t cutsq; } c_cutoff_t;
typedef struct { flt_t bigr, bigd, lam1, biga; } c_first_loop_t;
typedef struct { flt_t lam2, beta, bigb, powern, c1, c2, c3, c4; } c_second_loop_t;
typedef struct { flt_t lam3, bigr, bigd, c2, d2, h, gamma, powermint; } c_inner_loop_t;
typedef struct { flt_t cutsq, pad[3];
flt_t bigr, bigd, lam1, biga;
flt_t lam2, beta, bigb, powern;
flt_t c1, c2, c3, c4; } c_outer_t;
typedef struct { flt_t cutsq, pad[7];
flt_t lam3, powermint, bigr, bigd;
flt_t c2, d2, h, gamma; } c_inner_t;
c_cutoff_t * * c_cutoff_outer;
c_cutoff_t * * * c_cutoff_inner;
c_first_loop_t * * c_first_loop;
c_second_loop_t * * c_second_loop;
c_inner_loop_t * * * c_inner_loop;
c_outer_t * * c_outer;
c_inner_t * * * c_inner;
ForceConst() : _ntypes(0) {}
~ForceConst() { set_ntypes(0,NULL,_cop); }
void set_ntypes(const int ntypes, Memory *memory, const int cop);
private:
int _ntypes, _cop;
Memory *_memory;
};
ForceConst<float> force_const_single;
ForceConst<double> force_const_double;
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_PAIR, class flt_t, class acc_t>
void eval(const int offload, const int vflag,
IntelBuffers<flt_t,acc_t> * buffers,
const ForceConst<flt_t> &fc, const int astart, const int aend);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t, acc_t> *buffers);
#endif // __INTEL_COMPILER
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style Tersoff requires atom IDs
This is a requirement to use the Tersoff potential.
E: Pair style Tersoff requires newton pair on
See the newton command. This is a restriction to use the Tersoff
potential.
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Cannot open Tersoff potential file %s
The specified potential file cannot be opened. Check that the path
and name are correct.
E: Incorrect format in Tersoff potential file
Incorrect number of words per line in the potential file.
E: Illegal Tersoff parameter
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
The potential file for a SW or Tersoff potential has more than
one entry for the same 3 ordered elements.
E: Potential file is missing an entry
The potential file for a SW or Tersoff potential does not have a
needed entry.
E: The 'package intel' command is required for /intel styles
Self-explanatory.
W: Tersoff/intel currently requires intel compiler. Using MANYBODY version.
Self-explanatory
*/
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