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pair_lj_expand_omp.cpp
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Tue, Sep 10, 23:35
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rLAMMPS lammps
pair_lj_expand_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_expand_omp.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
PairLJExpandOMP
::
PairLJExpandOMP
(
LAMMPS
*
lmp
)
:
PairLJExpand
(
lmp
),
ThrOMP
(
lmp
,
PAIR
)
{
respa_enable
=
0
;
}
/* ---------------------------------------------------------------------- */
void
PairLJExpandOMP
::
compute
(
int
eflag
,
int
vflag
)
{
if
(
eflag
||
vflag
)
{
ev_setup
(
eflag
,
vflag
);
ev_setup_thr
(
this
);
}
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(shared)
#endif
{
int
ifrom
,
ito
,
tid
;
double
**
f
;
f
=
loop_setup_thr
(
atom
->
f
,
ifrom
,
ito
,
tid
,
inum
,
nall
,
nthreads
);
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
eval
<
1
,
1
,
1
>
(
f
,
ifrom
,
ito
,
tid
);
else
eval
<
1
,
1
,
0
>
(
f
,
ifrom
,
ito
,
tid
);
}
else
{
if
(
force
->
newton_pair
)
eval
<
1
,
0
,
1
>
(
f
,
ifrom
,
ito
,
tid
);
else
eval
<
1
,
0
,
0
>
(
f
,
ifrom
,
ito
,
tid
);
}
}
else
{
if
(
force
->
newton_pair
)
eval
<
0
,
0
,
1
>
(
f
,
ifrom
,
ito
,
tid
);
else
eval
<
0
,
0
,
0
>
(
f
,
ifrom
,
ito
,
tid
);
}
// reduce per thread forces into global force array.
data_reduce_thr
(
&
(
atom
->
f
[
0
][
0
]),
nall
,
nthreads
,
3
,
tid
);
}
// end of omp parallel region
// reduce per thread energy and virial, if requested.
if
(
evflag
)
ev_reduce_thr
(
this
);
if
(
vflag_fdotr
)
virial_fdotr_compute
();
}
template
<
int
EVFLAG
,
int
EFLAG
,
int
NEWTON_PAIR
>
void
PairLJExpandOMP
::
eval
(
double
**
f
,
int
iifrom
,
int
iito
,
int
tid
)
{
int
i
,
j
,
ii
,
jj
,
jnum
,
itype
,
jtype
;
double
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
,
evdwl
,
fpair
;
double
rsq
,
r2inv
,
r6inv
,
forcelj
,
factor_lj
;
double
r
,
rshift
,
rshiftsq
;
int
*
ilist
,
*
jlist
,
*
numneigh
,
**
firstneigh
;
evdwl
=
0.0
;
double
**
x
=
atom
->
x
;
int
*
type
=
atom
->
type
;
int
nlocal
=
atom
->
nlocal
;
double
*
special_lj
=
force
->
special_lj
;
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
];
xtmp
=
x
[
i
][
0
];
ytmp
=
x
[
i
][
1
];
ztmp
=
x
[
i
][
2
];
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
)];
j
&=
NEIGHMASK
;
delx
=
xtmp
-
x
[
j
][
0
];
dely
=
ytmp
-
x
[
j
][
1
];
delz
=
ztmp
-
x
[
j
][
2
];
rsq
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
jtype
=
type
[
j
];
if
(
rsq
<
cutsq
[
itype
][
jtype
])
{
r
=
sqrt
(
rsq
);
rshift
=
r
-
shift
[
itype
][
jtype
];
rshiftsq
=
rshift
*
rshift
;
r2inv
=
1.0
/
rshiftsq
;
r6inv
=
r2inv
*
r2inv
*
r2inv
;
forcelj
=
r6inv
*
(
lj1
[
itype
][
jtype
]
*
r6inv
-
lj2
[
itype
][
jtype
]);
fpair
=
factor_lj
*
forcelj
/
rshift
/
r
;
fxtmp
+=
delx
*
fpair
;
fytmp
+=
dely
*
fpair
;
fztmp
+=
delz
*
fpair
;
if
(
NEWTON_PAIR
||
j
<
nlocal
)
{
f
[
j
][
0
]
-=
delx
*
fpair
;
f
[
j
][
1
]
-=
dely
*
fpair
;
f
[
j
][
2
]
-=
delz
*
fpair
;
}
if
(
EFLAG
)
{
evdwl
=
r6inv
*
(
lj3
[
itype
][
jtype
]
*
r6inv
-
lj4
[
itype
][
jtype
])
-
offset
[
itype
][
jtype
];
evdwl
*=
factor_lj
;
}
if
(
EVFLAG
)
ev_tally_thr
(
this
,
i
,
j
,
nlocal
,
NEWTON_PAIR
,
evdwl
,
0.0
,
fpair
,
delx
,
dely
,
delz
,
tid
);
}
}
f
[
i
][
0
]
+=
fxtmp
;
f
[
i
][
1
]
+=
fytmp
;
f
[
i
][
2
]
+=
fztmp
;
}
}
/* ---------------------------------------------------------------------- */
double
PairLJExpandOMP
::
memory_usage
()
{
double
bytes
=
memory_usage_thr
();
bytes
+=
PairLJExpand
::
memory_usage
();
return
bytes
;
}
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