Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F64713005
pair_eam_intel.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Tue, May 28, 22:05
Size
3 KB
Mime Type
text/x-c
Expires
Thu, May 30, 22:05 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
17921212
Attached To
rLAMMPS lammps
pair_eam_intel.h
View Options
/* -*- 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
(
eam
/
intel
,
PairEAMIntel
)
#else
#ifndef LMP_PAIR_EAM_INTEL_H
#define LMP_PAIR_EAM_INTEL_H
#include <stdio.h>
#include "pair_eam.h"
#include "fix_intel.h"
namespace
LAMMPS_NS
{
class
PairEAMIntel
:
public
PairEAM
{
public:
friend
class
FixSemiGrandCanonicalMC
;
// Alex Stukowski option
PairEAMIntel
(
class
LAMMPS
*
);
virtual
~
PairEAMIntel
();
virtual
void
compute
(
int
,
int
);
void
init_style
();
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_forward_comm
(
int
,
int
,
double
*
);
protected:
FixIntel
*
fix
;
int
_cop
,
_onetype
,
_ccache_stride
;
float
*
fp_float
;
template
<
class
flt_t
>
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
flt_t
*
);
template
<
class
flt_t
>
void
unpack_forward_comm
(
int
,
int
,
double
*
,
flt_t
*
);
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
ONETYPE
,
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
);
// ----------------------------------------------------------------------
template
<
class
flt_t
>
class
ForceConst
{
public:
typedef
struct
{
flt_t
a
,
b
,
c
,
d
;
}
fc_packed1
;
typedef
struct
{
flt_t
a
,
b
,
c
,
d
,
e
,
f
,
g
,
h
;
}
fc_packed2
;
flt_t
**
scale_f
;
fc_packed1
*
rhor_spline_f
,
*
rhor_spline_e
;
fc_packed1
*
frho_spline_f
,
*
frho_spline_e
;
fc_packed2
*
z2r_spline_t
;
ForceConst
()
:
_ntypes
(
0
),
_nr
(
0
)
{}
~
ForceConst
()
{
set_ntypes
(
0
,
0
,
0
,
NULL
,
_cop
);
}
void
set_ntypes
(
const
int
ntypes
,
const
int
nr
,
const
int
nrho
,
Memory
*
memory
,
const
int
cop
);
inline
int
rhor_jstride
()
const
{
return
_nr
;
}
inline
int
rhor_istride
()
const
{
return
_nr
*
_ntypes
;
}
inline
int
frho_stride
()
const
{
return
_nrho
;
}
private:
int
_ntypes
,
_nr
,
_nrho
,
_cop
;
Memory
*
_memory
;
};
ForceConst
<
float
>
force_const_single
;
ForceConst
<
double
>
force_const_double
;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: The 'package intel' command is required for /intel styles
Self-explanatory.
*/
Event Timeline
Log In to Comment