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dihedral_opls_intel.h
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Wed, Sep 4, 13:48
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Fri, Sep 6, 13:48 (1 d, 22 h)
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rLAMMPS lammps
dihedral_opls_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 author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#ifdef DIHEDRAL_CLASS
DihedralStyle
(
opls
/
intel
,
DihedralOPLSIntel
)
#else
#ifndef LMP_DIHEDRAL_OPLS_INTEL_H
#define LMP_DIHEDRAL_OPLS_INTEL_H
#include "dihedral_opls.h"
#include "fix_intel.h"
namespace
LAMMPS_NS
{
class
DihedralOPLSIntel
:
public
DihedralOPLS
{
public:
DihedralOPLSIntel
(
class
LAMMPS
*
lmp
);
virtual
void
compute
(
int
,
int
);
void
init_style
();
private:
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
k1
,
k2
,
k3
,
k4
;
}
fc_packed1
;
fc_packed1
*
bp
;
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
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