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pair_lj_charmm_coul_msm_omp.cpp
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Created
Sun, Oct 20, 14:02
Size
6 KB
Mime Type
text/x-c++
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Tue, Oct 22, 14:02 (2 d)
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blob
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21817740
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rLAMMPS lammps
pair_lj_charmm_coul_msm_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_msm_omp.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "kspace.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "suffix.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
PairLJCharmmCoulMSMOMP
::
PairLJCharmmCoulMSMOMP
(
LAMMPS
*
lmp
)
:
PairLJCharmmCoulMSM
(
lmp
),
ThrOMP
(
lmp
,
THR_PAIR
)
{
suffix_flag
|=
Suffix
::
OMP
;
respa_enable
=
0
;
cut_respa
=
NULL
;
}
/* ---------------------------------------------------------------------- */
void
PairLJCharmmCoulMSMOMP
::
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
PairLJCharmmCoulMSMOMP
::
eval
(
int
iifrom
,
int
iito
,
ThrData
*
const
thr
)
{
const
double
*
const
*
const
x
=
atom
->
x
;
double
*
const
*
const
f
=
thr
->
get_f
();
const
double
*
const
q
=
atom
->
q
;
const
int
*
const
type
=
atom
->
type
;
const
double
*
const
special_coul
=
force
->
special_coul
;
const
double
*
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
][
0
];
const
double
ytmp
=
x
[
i
][
1
];
const
double
ztmp
=
x
[
i
][
2
];
double
fxtmp
,
fytmp
,
fztmp
;
fxtmp
=
fytmp
=
fztmp
=
0.0
;
const
int
*
const
jlist
=
firstneigh
[
i
];
const
int
jnum
=
numneigh
[
i
];
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
][
0
];
const
double
dely
=
ytmp
-
x
[
j
][
1
];
const
double
delz
=
ztmp
-
x
[
j
][
2
];
const
double
rsq
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
const
int
jtype
=
type
[
j
];
if
(
rsq
<
cut_bothsq
)
{
const
double
r2inv
=
1.0
/
rsq
;
if
(
rsq
<
cut_coulsq
)
{
if
(
!
ncoultablebits
||
rsq
<=
tabinnersq
)
{
const
double
r
=
sqrt
(
rsq
);
const
double
prefactor
=
qqrd2e
*
qtmp
*
q
[
j
]
/
r
;
const
double
egamma
=
1.0
-
(
r
/
cut_coul
)
*
force
->
kspace
->
gamma
(
r
/
cut_coul
);
const
double
fgamma
=
1.0
+
(
rsq
/
cut_coulsq
)
*
force
->
kspace
->
dgamma
(
r
/
cut_coul
);
forcecoul
=
prefactor
*
(
fgamma
-
1.0
);
if
(
EFLAG
)
ecoul
=
prefactor
*
egamma
;
if
(
sbindex
)
{
const
double
adjust
=
(
1.0
-
special_coul
[
sbindex
])
*
prefactor
;
forcecoul
-=
adjust
;
if
(
EFLAG
)
ecoul
-=
adjust
;
}
}
else
{
union_int_float_t
rsq_lookup
;
rsq_lookup
.
f
=
rsq
;
const
int
itable
=
(
rsq_lookup
.
i
&
ncoulmask
)
>>
ncoulshiftbits
;
const
double
fraction
=
(
rsq_lookup
.
f
-
rtable
[
itable
])
*
drtable
[
itable
];
const
double
table
=
ftable
[
itable
]
+
fraction
*
dftable
[
itable
];
forcecoul
=
qtmp
*
q
[
j
]
*
table
;
if
(
EFLAG
)
ecoul
=
qtmp
*
q
[
j
]
*
(
etable
[
itable
]
+
fraction
*
detable
[
itable
]);
if
(
sbindex
)
{
const
double
table2
=
ctable
[
itable
]
+
fraction
*
dctable
[
itable
];
const
double
prefactor
=
qtmp
*
q
[
j
]
*
table2
;
const
double
adjust
=
(
1.0
-
special_coul
[
sbindex
])
*
prefactor
;
forcecoul
-=
adjust
;
if
(
EFLAG
)
ecoul
-=
adjust
;
}
}
}
if
(
rsq
<
cut_ljsq
)
{
const
double
r6inv
=
r2inv
*
r2inv
*
r2inv
;
forcelj
=
r6inv
*
(
lj1
[
itype
][
jtype
]
*
r6inv
-
lj2
[
itype
][
jtype
]);
if
(
EFLAG
)
evdwl
=
r6inv
*
(
lj3
[
itype
][
jtype
]
*
r6inv
-
lj4
[
itype
][
jtype
]);
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
*
rsq
*
cut2
*
inv_denom_lj
;
if
(
EFLAG
)
{
forcelj
=
forcelj
*
switch1
+
evdwl
*
switch2
;
evdwl
*=
switch1
;
}
else
{
const
double
philj
=
r6inv
*
(
lj3
[
itype
][
jtype
]
*
r6inv
-
lj4
[
itype
][
jtype
]);
forcelj
=
forcelj
*
switch1
+
philj
*
switch2
;
}
}
if
(
sbindex
)
{
const
double
factor_lj
=
special_lj
[
sbindex
];
forcelj
*=
factor_lj
;
if
(
EFLAG
)
evdwl
*=
factor_lj
;
}
}
const
double
fpair
=
(
forcecoul
+
forcelj
)
*
r2inv
;
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
(
EVFLAG
)
ev_tally_thr
(
this
,
i
,
j
,
nlocal
,
NEWTON_PAIR
,
evdwl
,
ecoul
,
fpair
,
delx
,
dely
,
delz
,
thr
);
}
}
f
[
i
][
0
]
+=
fxtmp
;
f
[
i
][
1
]
+=
fytmp
;
f
[
i
][
2
]
+=
fztmp
;
}
}
/* ---------------------------------------------------------------------- */
double
PairLJCharmmCoulMSMOMP
::
memory_usage
()
{
double
bytes
=
memory_usage_thr
();
bytes
+=
PairLJCharmmCoulMSM
::
memory_usage
();
return
bytes
;
}
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