Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F82546718
pair_buck_disp_coul_long_omp.cpp
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
Thu, Sep 12, 01:06
Size
8 KB
Mime Type
text/x-c++
Expires
Sat, Sep 14, 01:06 (2 d)
Engine
blob
Format
Raw Data
Handle
20713681
Attached To
rLAMMPS lammps
pair_buck_disp_coul_long_omp.cpp
View Options
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
This software is distributed under the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "math.h"
#include "pair_buck_disp_coul_long_omp.h"
#include "atom.h"
#include "comm.h"
#include "math_vector.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "suffix.h"
using
namespace
LAMMPS_NS
;
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
/* ---------------------------------------------------------------------- */
PairBuckDispCoulLongOMP
::
PairBuckDispCoulLongOMP
(
LAMMPS
*
lmp
)
:
PairBuckDispCoulLong
(
lmp
),
ThrOMP
(
lmp
,
THR_PAIR
)
{
suffix_flag
|=
Suffix
::
OMP
;
respa_enable
=
0
;
cut_respa
=
NULL
;
}
/* ---------------------------------------------------------------------- */
void
PairBuckDispCoulLongOMP
::
compute
(
int
eflag
,
int
vflag
)
{
if
(
eflag
||
vflag
)
{
ev_setup
(
eflag
,
vflag
);
}
else
evflag
=
vflag_fdotr
=
0
;
const
int
nall
=
atom
->
nlocal
+
atom
->
nghost
;
const
int
nthreads
=
comm
->
nthreads
;
const
int
inum
=
list
->
inum
;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
{
int
ifrom
,
ito
,
tid
;
loop_setup_thr
(
ifrom
,
ito
,
tid
,
inum
,
nthreads
);
ThrData
*
thr
=
fix
->
get_thr
(
tid
);
ev_setup_thr
(
eflag
,
vflag
,
nall
,
eatom
,
vatom
,
thr
);
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
eval
<
1
,
1
,
1
>
(
ifrom
,
ito
,
thr
);
else
eval
<
1
,
1
,
0
>
(
ifrom
,
ito
,
thr
);
}
else
{
if
(
force
->
newton_pair
)
eval
<
1
,
0
,
1
>
(
ifrom
,
ito
,
thr
);
else
eval
<
1
,
0
,
0
>
(
ifrom
,
ito
,
thr
);
}
}
else
{
if
(
force
->
newton_pair
)
eval
<
0
,
0
,
1
>
(
ifrom
,
ito
,
thr
);
else
eval
<
0
,
0
,
0
>
(
ifrom
,
ito
,
thr
);
}
reduce_thr
(
this
,
eflag
,
vflag
,
thr
);
}
// end of omp parallel region
}
/* ---------------------------------------------------------------------- */
template
<
int
EVFLAG
,
int
EFLAG
,
int
NEWTON_PAIR
>
void
PairBuckDispCoulLongOMP
::
eval
(
int
iifrom
,
int
iito
,
ThrData
*
const
thr
)
{
double
evdwl
,
ecoul
,
fpair
;
evdwl
=
ecoul
=
0.0
;
const
double
*
const
*
const
x
=
atom
->
x
;
double
*
const
*
const
f
=
thr
->
get_f
();
const
double
*
const
q
=
atom
->
q
;
int
*
type
=
atom
->
type
;
int
nlocal
=
atom
->
nlocal
;
double
*
special_coul
=
force
->
special_coul
;
double
*
special_lj
=
force
->
special_lj
;
double
qqrd2e
=
force
->
qqrd2e
;
const
double
*
x0
=
x
[
0
];
double
*
f0
=
f
[
0
],
*
fi
=
f0
;
int
*
ilist
=
list
->
ilist
;
// loop over neighbors of my atoms
int
i
,
ii
,
j
,
order1
=
ewald_order
&
(
1
<<
1
),
order6
=
ewald_order
&
(
1
<<
6
);
int
*
jneigh
,
*
jneighn
,
typei
,
typej
,
ni
;
double
qi
,
qri
,
*
cutsqi
,
*
cut_bucksqi
,
*
buck1i
,
*
buck2i
,
*
buckai
,
*
buckci
,
*
rhoinvi
,
*
offseti
;
double
r
,
rsq
,
r2inv
,
force_coul
,
force_buck
;
double
g2
=
g_ewald
*
g_ewald
,
g6
=
g2
*
g2
*
g2
,
g8
=
g6
*
g2
;
vector
xi
,
d
;
for
(
ii
=
iifrom
;
ii
<
iito
;
++
ii
)
{
// loop over my atoms
i
=
ilist
[
ii
];
fi
=
f0
+
3
*
i
;
if
(
order1
)
qri
=
(
qi
=
q
[
i
])
*
qqrd2e
;
// initialize constants
offseti
=
offset
[
typei
=
type
[
i
]];
buck1i
=
buck1
[
typei
];
buck2i
=
buck2
[
typei
];
buckai
=
buck_a
[
typei
];
buckci
=
buck_c
[
typei
],
rhoinvi
=
rhoinv
[
typei
];
cutsqi
=
cutsq
[
typei
];
cut_bucksqi
=
cut_bucksq
[
typei
];
memcpy
(
xi
,
x0
+
(
i
+
(
i
<<
1
)),
sizeof
(
vector
));
jneighn
=
(
jneigh
=
list
->
firstneigh
[
i
])
+
list
->
numneigh
[
i
];
for
(;
jneigh
<
jneighn
;
++
jneigh
)
{
// loop over neighbors
j
=
*
jneigh
;
ni
=
sbmask
(
j
);
j
&=
NEIGHMASK
;
{
const
register
double
*
xj
=
x0
+
(
j
+
(
j
<<
1
));
d
[
0
]
=
xi
[
0
]
-
xj
[
0
];
// pair vector
d
[
1
]
=
xi
[
1
]
-
xj
[
1
];
d
[
2
]
=
xi
[
2
]
-
xj
[
2
];
}
if
((
rsq
=
vec_dot
(
d
,
d
))
>=
cutsqi
[
typej
=
type
[
j
]])
continue
;
r2inv
=
1.0
/
rsq
;
r
=
sqrt
(
rsq
);
if
(
order1
&&
(
rsq
<
cut_coulsq
))
{
// coulombic
if
(
!
ncoultablebits
||
rsq
<=
tabinnersq
)
{
// series real space
register
double
x
=
g_ewald
*
r
;
register
double
s
=
qri
*
q
[
j
],
t
=
1.0
/
(
1.0
+
EWALD_P
*
x
);
if
(
ni
==
0
)
{
s
*=
g_ewald
*
exp
(
-
x
*
x
);
force_coul
=
(
t
*=
((((
t
*
A5
+
A4
)
*
t
+
A3
)
*
t
+
A2
)
*
t
+
A1
)
*
s
/
x
)
+
EWALD_F
*
s
;
if
(
EFLAG
)
ecoul
=
t
;
}
else
{
// special case
register
double
f
=
s
*
(
1.0
-
special_coul
[
ni
])
/
r
;
s
*=
g_ewald
*
exp
(
-
x
*
x
);
force_coul
=
(
t
*=
((((
t
*
A5
+
A4
)
*
t
+
A3
)
*
t
+
A2
)
*
t
+
A1
)
*
s
/
x
)
+
EWALD_F
*
s
-
f
;
if
(
EFLAG
)
ecoul
=
t
-
f
;
}
// table real space
}
else
{
register
union_int_float_t
t
;
t
.
f
=
rsq
;
register
const
int
k
=
(
t
.
i
&
ncoulmask
)
>>
ncoulshiftbits
;
register
double
f
=
(
rsq
-
rtable
[
k
])
*
drtable
[
k
],
qiqj
=
qi
*
q
[
j
];
if
(
ni
==
0
)
{
force_coul
=
qiqj
*
(
ftable
[
k
]
+
f
*
dftable
[
k
]);
if
(
EFLAG
)
ecoul
=
qiqj
*
(
etable
[
k
]
+
f
*
detable
[
k
]);
}
else
{
// special case
t
.
f
=
(
1.0
-
special_coul
[
ni
])
*
(
ctable
[
k
]
+
f
*
dctable
[
k
]);
force_coul
=
qiqj
*
(
ftable
[
k
]
+
f
*
dftable
[
k
]
-
t
.
f
);
if
(
EFLAG
)
ecoul
=
qiqj
*
(
etable
[
k
]
+
f
*
detable
[
k
]
-
t
.
f
);
}
}
}
else
force_coul
=
ecoul
=
0.0
;
if
(
rsq
<
cut_bucksqi
[
typej
])
{
// buckingham
register
double
rn
=
r2inv
*
r2inv
*
r2inv
,
expr
=
exp
(
-
r
*
rhoinvi
[
typej
]);
if
(
order6
)
{
// long-range
register
double
x2
=
g2
*
rsq
,
a2
=
1.0
/
x2
;
x2
=
a2
*
exp
(
-
x2
)
*
buckci
[
typej
];
if
(
ni
==
0
)
{
force_buck
=
r
*
expr
*
buck1i
[
typej
]
-
g8
*
(((
6.0
*
a2
+
6.0
)
*
a2
+
3.0
)
*
a2
+
1.0
)
*
x2
*
rsq
;
if
(
EFLAG
)
evdwl
=
expr
*
buckai
[
typej
]
-
g6
*
((
a2
+
1.0
)
*
a2
+
0.5
)
*
x2
;
}
else
{
// special case
register
double
f
=
special_lj
[
ni
],
t
=
rn
*
(
1.0
-
f
);
force_buck
=
f
*
r
*
expr
*
buck1i
[
typej
]
-
g8
*
(((
6.0
*
a2
+
6.0
)
*
a2
+
3.0
)
*
a2
+
1.0
)
*
x2
*
rsq
+
t
*
buck2i
[
typej
];
if
(
EFLAG
)
evdwl
=
f
*
expr
*
buckai
[
typej
]
-
g6
*
((
a2
+
1.0
)
*
a2
+
0.5
)
*
x2
+
t
*
buckci
[
typej
];
}
}
else
{
// cut
if
(
ni
==
0
)
{
force_buck
=
r
*
expr
*
buck1i
[
typej
]
-
rn
*
buck2i
[
typej
];
if
(
EFLAG
)
evdwl
=
expr
*
buckai
[
typej
]
-
rn
*
buckci
[
typej
]
-
offseti
[
typej
];
}
else
{
// special case
register
double
f
=
special_lj
[
ni
];
force_buck
=
f
*
(
r
*
expr
*
buck1i
[
typej
]
-
rn
*
buck2i
[
typej
]);
if
(
EFLAG
)
evdwl
=
f
*
(
expr
*
buckai
[
typej
]
-
rn
*
buckci
[
typej
]
-
offseti
[
typej
]);
}
}
}
else
force_buck
=
evdwl
=
0.0
;
fpair
=
(
force_coul
+
force_buck
)
*
r2inv
;
if
(
NEWTON_PAIR
||
j
<
nlocal
)
{
register
double
*
fj
=
f0
+
(
j
+
(
j
<<
1
)),
f
;
fi
[
0
]
+=
f
=
d
[
0
]
*
fpair
;
fj
[
0
]
-=
f
;
fi
[
1
]
+=
f
=
d
[
1
]
*
fpair
;
fj
[
1
]
-=
f
;
fi
[
2
]
+=
f
=
d
[
2
]
*
fpair
;
fj
[
2
]
-=
f
;
}
else
{
fi
[
0
]
+=
d
[
0
]
*
fpair
;
fi
[
1
]
+=
d
[
1
]
*
fpair
;
fi
[
2
]
+=
d
[
2
]
*
fpair
;
}
if
(
EVFLAG
)
ev_tally_thr
(
this
,
i
,
j
,
nlocal
,
NEWTON_PAIR
,
evdwl
,
ecoul
,
fpair
,
d
[
0
],
d
[
1
],
d
[
2
],
thr
);
}
}
}
/* ---------------------------------------------------------------------- */
double
PairBuckDispCoulLongOMP
::
memory_usage
()
{
double
bytes
=
memory_usage_thr
();
bytes
+=
PairBuckDispCoulLong
::
memory_usage
();
return
bytes
;
}
Event Timeline
Log In to Comment