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pair_lj_cut_dipole_cut_omp.cpp
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text/x-c++
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rLAMMPS lammps
pair_lj_cut_dipole_cut_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_dipole_cut_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
;
/* ---------------------------------------------------------------------- */
PairLJCutDipoleCutOMP
::
PairLJCutDipoleCutOMP
(
LAMMPS
*
lmp
)
:
PairLJCutDipoleCut
(
lmp
),
ThrOMP
(
lmp
,
THR_PAIR
)
{
suffix_flag
|=
Suffix
::
OMP
;
respa_enable
=
0
;
}
/* ---------------------------------------------------------------------- */
void
PairLJCutDipoleCutOMP
::
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
);
thr
->
timer
(
Timer
::
START
);
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
);
}
thr
->
timer
(
Timer
::
PAIR
);
reduce_thr
(
this
,
eflag
,
vflag
,
thr
);
}
// end of omp parallel region
}
template
<
int
EVFLAG
,
int
EFLAG
,
int
NEWTON_PAIR
>
void
PairLJCutDipoleCutOMP
::
eval
(
int
iifrom
,
int
iito
,
ThrData
*
const
thr
)
{
int
i
,
j
,
ii
,
jj
,
jnum
,
itype
,
jtype
;
double
xtmp
,
ytmp
,
ztmp
,
qtmp
,
delx
,
dely
,
delz
,
evdwl
,
ecoul
;
double
rsq
,
rinv
,
r2inv
,
r6inv
,
r3inv
,
r5inv
,
r7inv
,
fx
,
fy
,
fz
;
double
forcecoulx
,
forcecouly
,
forcecoulz
,
crossx
,
crossy
,
crossz
;
double
tixcoul
,
tiycoul
,
tizcoul
,
tjxcoul
,
tjycoul
,
tjzcoul
;
double
fq
,
pdotp
,
pidotr
,
pjdotr
,
pre1
,
pre2
,
pre3
,
pre4
;
double
forcelj
,
factor_coul
,
factor_lj
;
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
];
double
*
const
*
const
torque
=
thr
->
get_torque
();
const
double
*
_noalias
const
q
=
atom
->
q
;
const
dbl4_t
*
_noalias
const
mu
=
(
dbl4_t
*
)
atom
->
mu
[
0
];
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
,
t1tmp
,
t2tmp
,
t3tmp
;
ilist
=
list
->
ilist
;
numneigh
=
list
->
numneigh
;
firstneigh
=
list
->
firstneigh
;
// loop over neighbors of my atoms
for
(
ii
=
iifrom
;
ii
<
iito
;
++
ii
)
{
i
=
ilist
[
ii
];
xtmp
=
x
[
i
].
x
;
ytmp
=
x
[
i
].
y
;
ztmp
=
x
[
i
].
z
;
qtmp
=
q
[
i
];
itype
=
type
[
i
];
jlist
=
firstneigh
[
i
];
jnum
=
numneigh
[
i
];
fxtmp
=
fytmp
=
fztmp
=
t1tmp
=
t2tmp
=
t3tmp
=
0.0
;
for
(
jj
=
0
;
jj
<
jnum
;
jj
++
)
{
j
=
jlist
[
jj
];
factor_coul
=
special_coul
[
sbmask
(
j
)];
factor_lj
=
special_lj
[
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
])
{
r2inv
=
1.0
/
rsq
;
rinv
=
sqrt
(
r2inv
);
// atom can have both a charge and dipole
// i,j = charge-charge, dipole-dipole, dipole-charge, or charge-dipole
forcecoulx
=
forcecouly
=
forcecoulz
=
0.0
;
tixcoul
=
tiycoul
=
tizcoul
=
0.0
;
tjxcoul
=
tjycoul
=
tjzcoul
=
0.0
;
if
(
rsq
<
cut_coulsq
[
itype
][
jtype
])
{
if
(
qtmp
!=
0.0
&&
q
[
j
]
!=
0.0
)
{
r3inv
=
r2inv
*
rinv
;
pre1
=
qtmp
*
q
[
j
]
*
r3inv
;
forcecoulx
+=
pre1
*
delx
;
forcecouly
+=
pre1
*
dely
;
forcecoulz
+=
pre1
*
delz
;
}
if
(
mu
[
i
].
w
>
0.0
&&
mu
[
j
].
w
>
0.0
)
{
r3inv
=
r2inv
*
rinv
;
r5inv
=
r3inv
*
r2inv
;
r7inv
=
r5inv
*
r2inv
;
pdotp
=
mu
[
i
].
x
*
mu
[
j
].
x
+
mu
[
i
].
y
*
mu
[
j
].
y
+
mu
[
i
].
z
*
mu
[
j
].
z
;
pidotr
=
mu
[
i
].
x
*
delx
+
mu
[
i
].
y
*
dely
+
mu
[
i
].
z
*
delz
;
pjdotr
=
mu
[
j
].
x
*
delx
+
mu
[
j
].
y
*
dely
+
mu
[
j
].
z
*
delz
;
pre1
=
3.0
*
r5inv
*
pdotp
-
15.0
*
r7inv
*
pidotr
*
pjdotr
;
pre2
=
3.0
*
r5inv
*
pjdotr
;
pre3
=
3.0
*
r5inv
*
pidotr
;
pre4
=
-
1.0
*
r3inv
;
forcecoulx
+=
pre1
*
delx
+
pre2
*
mu
[
i
].
x
+
pre3
*
mu
[
j
].
x
;
forcecouly
+=
pre1
*
dely
+
pre2
*
mu
[
i
].
y
+
pre3
*
mu
[
j
].
y
;
forcecoulz
+=
pre1
*
delz
+
pre2
*
mu
[
i
].
z
+
pre3
*
mu
[
j
].
z
;
crossx
=
pre4
*
(
mu
[
i
].
y
*
mu
[
j
].
z
-
mu
[
i
].
z
*
mu
[
j
].
y
);
crossy
=
pre4
*
(
mu
[
i
].
z
*
mu
[
j
].
x
-
mu
[
i
].
x
*
mu
[
j
].
z
);
crossz
=
pre4
*
(
mu
[
i
].
x
*
mu
[
j
].
y
-
mu
[
i
].
y
*
mu
[
j
].
x
);
tixcoul
+=
crossx
+
pre2
*
(
mu
[
i
].
y
*
delz
-
mu
[
i
].
z
*
dely
);
tiycoul
+=
crossy
+
pre2
*
(
mu
[
i
].
z
*
delx
-
mu
[
i
].
x
*
delz
);
tizcoul
+=
crossz
+
pre2
*
(
mu
[
i
].
x
*
dely
-
mu
[
i
].
y
*
delx
);
tjxcoul
+=
-
crossx
+
pre3
*
(
mu
[
j
].
y
*
delz
-
mu
[
j
].
z
*
dely
);
tjycoul
+=
-
crossy
+
pre3
*
(
mu
[
j
].
z
*
delx
-
mu
[
j
].
x
*
delz
);
tjzcoul
+=
-
crossz
+
pre3
*
(
mu
[
j
].
x
*
dely
-
mu
[
j
].
y
*
delx
);
}
if
(
mu
[
i
].
w
>
0.0
&&
q
[
j
]
!=
0.0
)
{
r3inv
=
r2inv
*
rinv
;
r5inv
=
r3inv
*
r2inv
;
pidotr
=
mu
[
i
].
x
*
delx
+
mu
[
i
].
y
*
dely
+
mu
[
i
].
z
*
delz
;
pre1
=
3.0
*
q
[
j
]
*
r5inv
*
pidotr
;
pre2
=
q
[
j
]
*
r3inv
;
forcecoulx
+=
pre2
*
mu
[
i
].
x
-
pre1
*
delx
;
forcecouly
+=
pre2
*
mu
[
i
].
y
-
pre1
*
dely
;
forcecoulz
+=
pre2
*
mu
[
i
].
z
-
pre1
*
delz
;
tixcoul
+=
pre2
*
(
mu
[
i
].
y
*
delz
-
mu
[
i
].
z
*
dely
);
tiycoul
+=
pre2
*
(
mu
[
i
].
z
*
delx
-
mu
[
i
].
x
*
delz
);
tizcoul
+=
pre2
*
(
mu
[
i
].
x
*
dely
-
mu
[
i
].
y
*
delx
);
}
if
(
mu
[
j
].
w
>
0.0
&&
qtmp
!=
0.0
)
{
r3inv
=
r2inv
*
rinv
;
r5inv
=
r3inv
*
r2inv
;
pjdotr
=
mu
[
j
].
x
*
delx
+
mu
[
j
].
y
*
dely
+
mu
[
j
].
z
*
delz
;
pre1
=
3.0
*
qtmp
*
r5inv
*
pjdotr
;
pre2
=
qtmp
*
r3inv
;
forcecoulx
+=
pre1
*
delx
-
pre2
*
mu
[
j
].
x
;
forcecouly
+=
pre1
*
dely
-
pre2
*
mu
[
j
].
y
;
forcecoulz
+=
pre1
*
delz
-
pre2
*
mu
[
j
].
z
;
tjxcoul
+=
-
pre2
*
(
mu
[
j
].
y
*
delz
-
mu
[
j
].
z
*
dely
);
tjycoul
+=
-
pre2
*
(
mu
[
j
].
z
*
delx
-
mu
[
j
].
x
*
delz
);
tjzcoul
+=
-
pre2
*
(
mu
[
j
].
x
*
dely
-
mu
[
j
].
y
*
delx
);
}
}
// LJ interaction
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
])
{
r6inv
=
r2inv
*
r2inv
*
r2inv
;
forcelj
=
r6inv
*
(
lj1
[
itype
][
jtype
]
*
r6inv
-
lj2
[
itype
][
jtype
]);
forcelj
*=
factor_lj
*
r2inv
;
}
else
forcelj
=
0.0
;
// total force
fq
=
factor_coul
*
qqrd2e
;
fx
=
fq
*
forcecoulx
+
delx
*
forcelj
;
fy
=
fq
*
forcecouly
+
dely
*
forcelj
;
fz
=
fq
*
forcecoulz
+
delz
*
forcelj
;
// force & torque accumulation
fxtmp
+=
fx
;
fytmp
+=
fy
;
fztmp
+=
fz
;
t1tmp
+=
fq
*
tixcoul
;
t2tmp
+=
fq
*
tiycoul
;
t3tmp
+=
fq
*
tizcoul
;
if
(
NEWTON_PAIR
||
j
<
nlocal
)
{
f
[
j
].
x
-=
fx
;
f
[
j
].
y
-=
fy
;
f
[
j
].
z
-=
fz
;
torque
[
j
][
0
]
+=
fq
*
tjxcoul
;
torque
[
j
][
1
]
+=
fq
*
tjycoul
;
torque
[
j
][
2
]
+=
fq
*
tjzcoul
;
}
if
(
EFLAG
)
{
if
(
rsq
<
cut_coulsq
[
itype
][
jtype
])
{
ecoul
=
qtmp
*
q
[
j
]
*
rinv
;
if
(
mu
[
i
].
w
>
0.0
&&
mu
[
j
].
w
>
0.0
)
ecoul
+=
r3inv
*
pdotp
-
3.0
*
r5inv
*
pidotr
*
pjdotr
;
if
(
mu
[
i
].
w
>
0.0
&&
q
[
j
]
!=
0.0
)
ecoul
+=
-
q
[
j
]
*
r3inv
*
pidotr
;
if
(
mu
[
j
].
w
>
0.0
&&
qtmp
!=
0.0
)
ecoul
+=
qtmp
*
r3inv
*
pjdotr
;
ecoul
*=
factor_coul
*
qqrd2e
;
}
else
ecoul
=
0.0
;
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
])
{
evdwl
=
r6inv
*
(
lj3
[
itype
][
jtype
]
*
r6inv
-
lj4
[
itype
][
jtype
])
-
offset
[
itype
][
jtype
];
evdwl
*=
factor_lj
;
}
else
evdwl
=
0.0
;
}
if
(
EVFLAG
)
ev_tally_xyz_thr
(
this
,
i
,
j
,
nlocal
,
NEWTON_PAIR
,
evdwl
,
ecoul
,
fx
,
fy
,
fz
,
delx
,
dely
,
delz
,
thr
);
}
}
f
[
i
].
x
+=
fxtmp
;
f
[
i
].
y
+=
fytmp
;
f
[
i
].
z
+=
fztmp
;
torque
[
i
][
0
]
+=
t1tmp
;
torque
[
i
][
1
]
+=
t2tmp
;
torque
[
i
][
2
]
+=
t3tmp
;
}
}
/* ---------------------------------------------------------------------- */
double
PairLJCutDipoleCutOMP
::
memory_usage
()
{
double
bytes
=
memory_usage_thr
();
bytes
+=
PairLJCutDipoleCut
::
memory_usage
();
return
bytes
;
}
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