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pair_lj_cut_thole_long_omp.cpp
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Thu, Sep 5, 08:07
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text/x-c++
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Sat, Sep 7, 08:07 (1 d, 23 h)
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rLAMMPS lammps
pair_lj_cut_thole_long_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
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Paul Crozier (SNL)
------------------------------------------------------------------------- */
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_lj_cut_thole_long_omp.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "math_const.h"
#include "error.h"
#include "suffix.h"
using
namespace
LAMMPS_NS
;
using
namespace
MathConst
;
#define EWALD_F 1.12837917
#define EWALD_P 9.95473818e-1
#define B0 -0.1335096380159268
#define B1 -2.57839507e-1
#define B2 -1.37203639e-1
#define B3 -8.88822059e-3
#define B4 -5.80844129e-3
#define B5 1.14652755e-1
/* ---------------------------------------------------------------------- */
PairLJCutTholeLongOMP
::
PairLJCutTholeLongOMP
(
LAMMPS
*
lmp
)
:
PairLJCutTholeLong
(
lmp
),
ThrOMP
(
lmp
,
THR_PAIR
)
{
suffix_flag
|=
Suffix
::
OMP
;
respa_enable
=
0
;
cut_respa
=
NULL
;
}
/* ---------------------------------------------------------------------- */
void
PairLJCutTholeLongOMP
::
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
PairLJCutTholeLongOMP
::
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
*
const
q
=
atom
->
q
;
const
int
*
_noalias
const
type
=
atom
->
type
;
const
double
*
_noalias
const
special_lj
=
force
->
special_lj
;
const
double
*
_noalias
const
special_coul
=
force
->
special_coul
;
const
int
*
_noalias
const
ilist
=
list
->
ilist
;
const
int
*
_noalias
const
numneigh
=
list
->
numneigh
;
const
int
*
const
*
const
firstneigh
=
list
->
firstneigh
;
const
int
*
_noalias
const
drudetype
=
fix_drude
->
drudetype
;
const
tagint
*
_noalias
const
drudeid
=
fix_drude
->
drudeid
;
double
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
,
fxtmp
,
fytmp
,
fztmp
;
const
int
nlocal
=
atom
->
nlocal
;
int
j
,
jj
,
jnum
,
jtype
,
itable
;
double
ecoul
,
fpair
,
evdwl
;
double
r
,
rsq
,
r2inv
,
forcecoul
,
factor_coul
,
forcelj
,
factor_lj
,
r6inv
;
double
fraction
,
table
;
double
grij
,
expm2
,
prefactor
,
t
,
erfc
,
u
;
double
factor_f
,
factor_e
;
int
di
,
dj
;
double
qj
,
dqi
,
dqj
,
dcoul
,
asr
,
exp_asr
;
int
di_closest
;
const
double
qqrd2e
=
force
->
qqrd2e
;
evdwl
=
ecoul
=
0.0
;
// loop over neighbors of my atoms
for
(
int
ii
=
iifrom
;
ii
<
iito
;
ii
++
)
{
const
int
i
=
ilist
[
ii
];
const
double
qi
=
q
[
i
];
const
int
itype
=
type
[
i
];
const
int
*
_noalias
const
jlist
=
firstneigh
[
i
];
const
double
*
_noalias
const
cutsqi
=
cutsq
[
itype
];
const
double
*
_noalias
const
cut_ljsqi
=
cut_ljsq
[
itype
];
const
double
*
_noalias
const
offseti
=
offset
[
itype
];
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
];
xtmp
=
x
[
i
].
x
;
ytmp
=
x
[
i
].
y
;
ztmp
=
x
[
i
].
z
;
jnum
=
numneigh
[
i
];
fxtmp
=
fytmp
=
fztmp
=
0.
;
if
(
drudetype
[
type
[
i
]]
!=
NOPOL_TYPE
){
di
=
atom
->
map
(
drudeid
[
i
]);
if
(
di
<
0
)
error
->
all
(
FLERR
,
"Drude partner not found"
);
di_closest
=
domain
->
closest_image
(
i
,
di
);
if
(
drudetype
[
type
[
i
]]
==
CORE_TYPE
)
dqi
=
-
q
[
di
];
else
dqi
=
qi
;
}
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
<
cutsqi
[
jtype
])
{
r2inv
=
1.0
/
rsq
;
if
(
rsq
<
cut_coulsq
)
{
qj
=
q
[
j
];
r
=
sqrt
(
rsq
);
if
(
!
ncoultablebits
||
rsq
<=
tabinnersq
)
{
grij
=
g_ewald
*
r
;
expm2
=
exp
(
-
grij
*
grij
);
t
=
1.0
/
(
1.0
+
EWALD_P
*
grij
);
u
=
1.
-
t
;
erfc
=
t
*
(
1.
+
u
*
(
B0
+
u
*
(
B1
+
u
*
(
B2
+
u
*
(
B3
+
u
*
(
B4
+
u
*
B5
))))))
*
expm2
;
prefactor
=
qqrd2e
*
qi
*
qj
/
r
;
forcecoul
=
prefactor
*
(
erfc
+
EWALD_F
*
grij
*
expm2
);
if
(
factor_coul
<
1.0
)
forcecoul
-=
(
1.0
-
factor_coul
)
*
prefactor
;
}
else
{
union_int_float_t
rsq_lookup
;
rsq_lookup
.
f
=
rsq
;
itable
=
rsq_lookup
.
i
&
ncoulmask
;
itable
>>=
ncoulshiftbits
;
fraction
=
(
rsq_lookup
.
f
-
rtable
[
itable
])
*
drtable
[
itable
];
table
=
ftable
[
itable
]
+
fraction
*
dftable
[
itable
];
forcecoul
=
qi
*
qj
*
table
;
if
(
factor_coul
<
1.0
)
{
table
=
ctable
[
itable
]
+
fraction
*
dctable
[
itable
];
prefactor
=
qi
*
qj
*
table
;
forcecoul
-=
(
1.0
-
factor_coul
)
*
prefactor
;
}
}
if
(
drudetype
[
type
[
i
]]
!=
NOPOL_TYPE
&&
drudetype
[
type
[
j
]]
!=
NOPOL_TYPE
){
if
(
j
!=
di_closest
){
if
(
drudetype
[
type
[
j
]]
==
CORE_TYPE
){
dj
=
atom
->
map
(
drudeid
[
j
]);
dqj
=
-
q
[
dj
];
}
else
dqj
=
qj
;
asr
=
ascreen
[
type
[
i
]][
type
[
j
]]
*
r
;
exp_asr
=
exp
(
-
asr
);
dcoul
=
qqrd2e
*
dqi
*
dqj
/
r
;
factor_f
=
0.5
*
(
2.
+
(
exp_asr
*
(
-
2.
-
asr
*
(
2.
+
asr
))))
-
factor_coul
;
if
(
EFLAG
)
factor_e
=
0.5
*
(
2.
-
(
exp_asr
*
(
2.
+
asr
)))
-
factor_coul
;
forcecoul
+=
factor_f
*
dcoul
;
}
}
}
else
forcecoul
=
0.0
;
if
(
rsq
<
cut_ljsqi
[
jtype
])
{
r6inv
=
r2inv
*
r2inv
*
r2inv
;
forcelj
=
r6inv
*
(
lj1i
[
jtype
]
*
r6inv
-
lj2i
[
jtype
]);
}
else
forcelj
=
0.0
;
fpair
=
(
forcecoul
+
factor_lj
*
forcelj
)
*
r2inv
;
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
)
{
if
(
!
ncoultablebits
||
rsq
<=
tabinnersq
)
ecoul
=
prefactor
*
erfc
;
else
{
table
=
etable
[
itable
]
+
fraction
*
detable
[
itable
];
ecoul
=
qi
*
qj
*
table
;
}
if
(
factor_coul
<
1.0
)
ecoul
-=
(
1.0
-
factor_coul
)
*
prefactor
;
if
(
drudetype
[
type
[
i
]]
!=
NOPOL_TYPE
&&
drudetype
[
type
[
j
]]
!=
NOPOL_TYPE
&&
j
!=
di_closest
){
ecoul
+=
factor_e
*
dcoul
;
}
}
else
ecoul
=
0.0
;
if
(
rsq
<
cut_ljsqi
[
jtype
])
{
evdwl
=
r6inv
*
(
lj3i
[
jtype
]
*
r6inv
-
lj4i
[
jtype
])
-
offseti
[
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
;
}
}
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