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pair_lj_cut_coul_long_soft_omp.cpp
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Created
Sat, Aug 31, 03:02
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6 KB
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text/x-c++
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Mon, Sep 2, 03:02 (2 d)
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rLAMMPS lammps
pair_lj_cut_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_cut_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
;
#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
/* ---------------------------------------------------------------------- */
PairLJCutCoulLongSoftOMP
::
PairLJCutCoulLongSoftOMP
(
LAMMPS
*
lmp
)
:
PairLJCutCoulLongSoft
(
lmp
),
ThrOMP
(
lmp
,
THR_PAIR
)
{
suffix_flag
|=
Suffix
::
OMP
;
respa_enable
=
0
;
cut_respa
=
NULL
;
}
/* ---------------------------------------------------------------------- */
void
PairLJCutCoulLongSoftOMP
::
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
PairLJCutCoulLongSoftOMP
::
eval
(
int
iifrom
,
int
iito
,
ThrData
*
const
thr
)
{
int
i
,
j
,
ii
,
jj
,
jnum
,
itype
,
jtype
;
double
qtmp
,
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
,
evdwl
,
ecoul
,
fpair
;
double
r
,
rsq
,
forcecoul
,
forcelj
,
factor_coul
,
factor_lj
;
double
grij
,
expm2
,
prefactor
,
t
,
erfc
;
double
denc
,
denlj
,
r4sig6
;
int
*
ilist
,
*
jlist
,
*
numneigh
,
**
firstneigh
;
evdwl
=
ecoul
=
0.0
;
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
int
nlocal
=
atom
->
nlocal
;
const
double
*
_noalias
const
special_coul
=
force
->
special_coul
;
const
double
*
_noalias
const
special_lj
=
force
->
special_lj
;
const
double
qqrd2e
=
force
->
qqrd2e
;
double
fxtmp
,
fytmp
,
fztmp
;
ilist
=
list
->
ilist
;
numneigh
=
list
->
numneigh
;
firstneigh
=
list
->
firstneigh
;
// loop over neighbors of my atoms
for
(
ii
=
iifrom
;
ii
<
iito
;
++
ii
)
{
i
=
ilist
[
ii
];
qtmp
=
q
[
i
];
xtmp
=
x
[
i
].
x
;
ytmp
=
x
[
i
].
y
;
ztmp
=
x
[
i
].
z
;
itype
=
type
[
i
];
jlist
=
firstneigh
[
i
];
jnum
=
numneigh
[
i
];
fxtmp
=
fytmp
=
fztmp
=
0.0
;
for
(
jj
=
0
;
jj
<
jnum
;
jj
++
)
{
j
=
jlist
[
jj
];
factor_lj
=
special_lj
[
sbmask
(
j
)];
factor_coul
=
special_coul
[
sbmask
(
j
)];
j
&=
NEIGHMASK
;
delx
=
xtmp
-
x
[
j
].
x
;
dely
=
ytmp
-
x
[
j
].
y
;
delz
=
ztmp
-
x
[
j
].
z
;
rsq
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
jtype
=
type
[
j
];
if
(
rsq
<
cutsq
[
itype
][
jtype
])
{
if
(
rsq
<
cut_coulsq
)
{
r
=
sqrt
(
rsq
);
grij
=
g_ewald
*
r
;
expm2
=
exp
(
-
grij
*
grij
);
t
=
1.0
/
(
1.0
+
EWALD_P
*
grij
);
erfc
=
t
*
(
A1
+
t
*
(
A2
+
t
*
(
A3
+
t
*
(
A4
+
t
*
A5
))))
*
expm2
;
denc
=
sqrt
(
lj4
[
itype
][
jtype
]
+
rsq
);
prefactor
=
qqrd2e
*
lj1
[
itype
][
jtype
]
*
qtmp
*
q
[
j
]
/
(
denc
*
denc
*
denc
);
forcecoul
=
prefactor
*
(
erfc
+
EWALD_F
*
grij
*
expm2
);
if
(
factor_coul
<
1.0
)
forcecoul
-=
(
1.0
-
factor_coul
)
*
prefactor
;
}
else
forcecoul
=
0.0
;
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
])
{
r4sig6
=
rsq
*
rsq
/
lj2
[
itype
][
jtype
];
denlj
=
lj3
[
itype
][
jtype
]
+
rsq
*
r4sig6
;
forcelj
=
lj1
[
itype
][
jtype
]
*
epsilon
[
itype
][
jtype
]
*
(
48.0
*
r4sig6
/
(
denlj
*
denlj
*
denlj
)
-
24.0
*
r4sig6
/
(
denlj
*
denlj
));
}
else
forcelj
=
0.0
;
fpair
=
forcecoul
+
factor_lj
*
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
(
EFLAG
)
{
if
(
rsq
<
cut_coulsq
)
{
prefactor
=
qqrd2e
*
lj1
[
itype
][
jtype
]
*
qtmp
*
q
[
j
]
/
denc
;
ecoul
=
prefactor
*
erfc
;
if
(
factor_coul
<
1.0
)
ecoul
-=
(
1.0
-
factor_coul
)
*
prefactor
;
}
else
ecoul
=
0.0
;
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
])
{
evdwl
=
lj1
[
itype
][
jtype
]
*
4.0
*
epsilon
[
itype
][
jtype
]
*
(
1.0
/
(
denlj
*
denlj
)
-
1.0
/
denlj
)
-
offset
[
itype
][
jtype
];
evdwl
*=
factor_lj
;
}
else
evdwl
=
0.0
;
}
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
PairLJCutCoulLongSoftOMP
::
memory_usage
()
{
double
bytes
=
memory_usage_thr
();
bytes
+=
PairLJCutCoulLongSoft
::
memory_usage
();
return
bytes
;
}
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