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pair_lj_charmm_coul_long_soft_omp.cpp
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Created
Wed, Aug 21, 14:16
Size
6 KB
Mime Type
text/x-c++
Expires
Fri, Aug 23, 14:16 (1 d, 22 h)
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blob
Format
Raw Data
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20061732
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rLAMMPS lammps
pair_lj_charmm_coul_long_soft_omp.cpp
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/* ----------------------------------------------------------------------
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_lj_charmm_coul_long_soft_omp.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "suffix.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
PairLJCharmmCoulLongSoftOMP
::
PairLJCharmmCoulLongSoftOMP
(
LAMMPS
*
lmp
)
:
PairLJCharmmCoulLongSoft
(
lmp
),
ThrOMP
(
lmp
,
THR_PAIR
)
{
suffix_flag
|=
Suffix
::
OMP
;
respa_enable
=
0
;
cut_respa
=
NULL
;
}
/* ---------------------------------------------------------------------- */
void
PairLJCharmmCoulLongSoftOMP
::
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
PairLJCharmmCoulLongSoftOMP
::
eval
(
int
iifrom
,
int
iito
,
ThrData
*
const
thr
)
{
const
dbl3_t
*
_noalias
const
x
=
(
dbl3_t
*
)
atom
->
x
[
0
];
dbl3_t
*
_noalias
const
f
=
(
dbl3_t
*
)
thr
->
get_f
()[
0
];
const
double
*
_noalias
const
q
=
atom
->
q
;
const
int
*
_noalias
const
type
=
atom
->
type
;
const
double
*
_noalias
const
special_coul
=
force
->
special_coul
;
const
double
*
_noalias
const
special_lj
=
force
->
special_lj
;
const
double
qqrd2e
=
force
->
qqrd2e
;
const
double
inv_denom_lj
=
1.0
/
denom_lj
;
const
int
*
const
ilist
=
list
->
ilist
;
const
int
*
const
numneigh
=
list
->
numneigh
;
const
int
*
const
*
const
firstneigh
=
list
->
firstneigh
;
const
int
nlocal
=
atom
->
nlocal
;
// loop over neighbors of my atoms
for
(
int
ii
=
iifrom
;
ii
<
iito
;
++
ii
)
{
const
int
i
=
ilist
[
ii
];
const
int
itype
=
type
[
i
];
const
double
qtmp
=
q
[
i
];
const
double
xtmp
=
x
[
i
].
x
;
const
double
ytmp
=
x
[
i
].
y
;
const
double
ztmp
=
x
[
i
].
z
;
double
fxtmp
,
fytmp
,
fztmp
;
fxtmp
=
fytmp
=
fztmp
=
0.0
;
const
int
*
const
jlist
=
firstneigh
[
i
];
const
int
jnum
=
numneigh
[
i
];
const
double
*
_noalias
const
lj1i
=
lj1
[
itype
];
const
double
*
_noalias
const
lj2i
=
lj2
[
itype
];
const
double
*
_noalias
const
lj3i
=
lj3
[
itype
];
const
double
*
_noalias
const
lj4i
=
lj4
[
itype
];
const
double
*
_noalias
const
epsii
=
epsilon
[
itype
];
for
(
int
jj
=
0
;
jj
<
jnum
;
jj
++
)
{
double
forcecoul
,
forcelj
,
evdwl
,
ecoul
;
forcecoul
=
forcelj
=
evdwl
=
ecoul
=
0.0
;
const
int
sbindex
=
sbmask
(
jlist
[
jj
]);
const
int
j
=
jlist
[
jj
]
&
NEIGHMASK
;
const
double
delx
=
xtmp
-
x
[
j
].
x
;
const
double
dely
=
ytmp
-
x
[
j
].
y
;
const
double
delz
=
ztmp
-
x
[
j
].
z
;
const
double
rsq
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
const
int
jtype
=
type
[
j
];
if
(
rsq
<
cutsq
[
itype
][
jtype
])
{
const
double
r2inv
=
1.0
/
rsq
;
if
(
rsq
<
cut_coulsq
)
{
const
double
A1
=
0.254829592
;
const
double
A2
=
-
0.284496736
;
const
double
A3
=
1.421413741
;
const
double
A4
=
-
1.453152027
;
const
double
A5
=
1.061405429
;
const
double
EWALD_F
=
1.12837917
;
const
double
INV_EWALD_P
=
1.0
/
0.3275911
;
const
double
r
=
sqrt
(
rsq
);
const
double
grij
=
g_ewald
*
r
;
const
double
expm2
=
exp
(
-
grij
*
grij
);
const
double
t
=
INV_EWALD_P
/
(
INV_EWALD_P
+
grij
);
const
double
erfc
=
t
*
(
A1
+
t
*
(
A2
+
t
*
(
A3
+
t
*
(
A4
+
t
*
A5
))))
*
expm2
;
const
double
denc
=
sqrt
(
lj4i
[
jtype
]
+
rsq
);
const
double
prefactor
=
qqrd2e
*
lj1i
[
jtype
]
*
qtmp
*
q
[
j
]
/
(
denc
*
denc
*
denc
);
forcecoul
=
prefactor
*
(
erfc
+
EWALD_F
*
grij
*
expm2
);
if
(
EFLAG
)
ecoul
=
prefactor
*
erfc
*
denc
*
denc
;
if
(
sbindex
)
{
const
double
adjust
=
(
1.0
-
special_coul
[
sbindex
])
*
prefactor
;
forcecoul
-=
adjust
;
if
(
EFLAG
)
ecoul
-=
adjust
*
denc
*
denc
;
}
}
if
(
rsq
<
cut_ljsq
)
{
const
double
r4sig6
=
rsq
*
rsq
/
lj2i
[
jtype
];
const
double
denlj
=
lj3i
[
jtype
]
+
rsq
*
r4sig6
;
forcelj
=
lj1i
[
jtype
]
*
epsii
[
jtype
]
*
(
48.0
*
r4sig6
/
(
denlj
*
denlj
*
denlj
)
-
24.0
*
r4sig6
/
(
denlj
*
denlj
));
const
double
philj
=
lj1i
[
jtype
]
*
4.0
*
epsii
[
jtype
]
*
(
1.0
/
(
denlj
*
denlj
)
-
1.0
/
denlj
);
if
(
EFLAG
)
evdwl
=
philj
;
if
(
rsq
>
cut_lj_innersq
)
{
const
double
drsq
=
cut_ljsq
-
rsq
;
const
double
cut2
=
(
rsq
-
cut_lj_innersq
)
*
drsq
;
const
double
switch1
=
drsq
*
(
drsq
*
drsq
+
3.0
*
cut2
)
*
inv_denom_lj
;
const
double
switch2
=
12.0
*
cut2
*
inv_denom_lj
;
forcelj
=
forcelj
*
switch1
+
philj
*
switch2
;
if
(
EFLAG
)
evdwl
=
philj
*
switch1
;
}
if
(
sbindex
)
{
const
double
factor_lj
=
special_lj
[
sbindex
];
forcelj
*=
factor_lj
;
if
(
EFLAG
)
evdwl
*=
factor_lj
;
}
}
const
double
fpair
=
forcecoul
+
forcelj
;
fxtmp
+=
delx
*
fpair
;
fytmp
+=
dely
*
fpair
;
fztmp
+=
delz
*
fpair
;
if
(
NEWTON_PAIR
||
j
<
nlocal
)
{
f
[
j
].
x
-=
delx
*
fpair
;
f
[
j
].
y
-=
dely
*
fpair
;
f
[
j
].
z
-=
delz
*
fpair
;
}
if
(
EVFLAG
)
ev_tally_thr
(
this
,
i
,
j
,
nlocal
,
NEWTON_PAIR
,
evdwl
,
ecoul
,
fpair
,
delx
,
dely
,
delz
,
thr
);
}
}
f
[
i
].
x
+=
fxtmp
;
f
[
i
].
y
+=
fytmp
;
f
[
i
].
z
+=
fztmp
;
}
}
/* ---------------------------------------------------------------------- */
double
PairLJCharmmCoulLongSoftOMP
::
memory_usage
()
{
double
bytes
=
memory_usage_thr
();
bytes
+=
PairLJCharmmCoulLongSoft
::
memory_usage
();
return
bytes
;
}
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