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pair_lj_charmm_coul_long_intel.h
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rLAMMPS lammps
pair_lj_charmm_coul_long_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 PAIR_CLASS
PairStyle
(
lj
/
charmm
/
coul
/
long
/
intel
,
PairLJCharmmCoulLongIntel
)
#else
#ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_INTEL_H
#define LMP_PAIR_LJ_CHARMM_COUL_LONG_INTEL_H
#include "pair_lj_charmm_coul_long.h"
#include "fix_intel.h"
namespace
LAMMPS_NS
{
class
PairLJCharmmCoulLongIntel
:
public
PairLJCharmmCoulLong
{
public:
PairLJCharmmCoulLongIntel
(
class
LAMMPS
*
);
virtual
~
PairLJCharmmCoulLongIntel
();
virtual
void
compute
(
int
,
int
);
void
init_style
();
typedef
struct
{
float
x
,
y
,
z
;
int
w
;
}
sng4_t
;
private:
FixIntel
*
fix
;
int
_cop
,
_lrt
;
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_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
r
,
dr
,
f
,
df
;
}
table_t
;
_alignvar
(
flt_t
special_coul
[
4
],
64
);
_alignvar
(
flt_t
special_lj
[
4
],
64
);
flt_t
**
cutsq
,
g_ewald
,
tabinnersq
;
flt_t
cut_coulsq
,
cut_ljsq
;
flt_t
cut_lj_innersq
;
table_t
*
table
;
flt_t
*
etable
,
*
detable
,
*
ctable
,
*
dctable
;
typename
IntelBuffers
<
flt_t
,
flt_t
>::
vec4_t
**
lj
;
ForceConst
()
:
_ntypes
(
0
),
_ntable
(
0
)
{}
~
ForceConst
()
{
set_ntypes
(
0
,
0
,
NULL
,
_cop
);
}
void
set_ntypes
(
const
int
ntypes
,
const
int
ntable
,
Memory
*
memory
,
const
int
cop
);
private:
int
_ntypes
,
_ntable
,
_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.
E: Intel varient of lj/charmm/coul/long expects lj cutoff<=coulombic
The intel accelerated version of the CHARMM style requires that the
Lennard-Jones cutoff is not greater than the coulombic cutoff.
*/
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