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rLAMMPS lammps
pair_lj_sf_dipole_sf_gpu.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: Trung Dac Nguyen (ORNL)
------------------------------------------------------------------------- */
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include "pair_lj_sf_dipole_sf_gpu.h"
#include "atom.h"
#include "atom_vec.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "integrate.h"
#include "memory.h"
#include "error.h"
#include "neigh_request.h"
#include "universe.h"
#include "update.h"
#include "domain.h"
#include <string.h>
#include "gpu_extra.h"
using
namespace
LAMMPS_NS
;
// External functions from cuda library for atom decomposition
int
dplsf_gpu_init
(
const
int
ntypes
,
double
**
cutsq
,
double
**
host_lj1
,
double
**
host_lj2
,
double
**
host_lj3
,
double
**
host_lj4
,
double
*
special_lj
,
const
int
nlocal
,
const
int
nall
,
const
int
max_nbors
,
const
int
maxspecial
,
const
double
cell_size
,
int
&
gpu_mode
,
FILE
*
screen
,
double
**
host_cut_ljsq
,
double
**
host_cut_coulsq
,
double
*
host_special_coul
,
const
double
qqrd2e
);
void
dplsf_gpu_clear
();
int
**
dplsf_gpu_compute_n
(
const
int
ago
,
const
int
inum
,
const
int
nall
,
double
**
host_x
,
int
*
host_type
,
double
*
sublo
,
double
*
subhi
,
tagint
*
tag
,
int
**
nspecial
,
tagint
**
special
,
const
bool
eflag
,
const
bool
vflag
,
const
bool
eatom
,
const
bool
vatom
,
int
&
host_start
,
int
**
ilist
,
int
**
jnum
,
const
double
cpu_time
,
bool
&
success
,
double
*
host_q
,
double
**
host_mu
,
double
*
boxlo
,
double
*
prd
);
void
dplsf_gpu_compute
(
const
int
ago
,
const
int
inum
,
const
int
nall
,
double
**
host_x
,
int
*
host_type
,
int
*
ilist
,
int
*
numj
,
int
**
firstneigh
,
const
bool
eflag
,
const
bool
vflag
,
const
bool
eatom
,
const
bool
vatom
,
int
&
host_start
,
const
double
cpu_time
,
bool
&
success
,
double
*
host_q
,
double
**
host_mu
,
const
int
nlocal
,
double
*
boxlo
,
double
*
prd
);
double
dplsf_gpu_bytes
();
/* ---------------------------------------------------------------------- */
PairLJSFDipoleSFGPU
::
PairLJSFDipoleSFGPU
(
LAMMPS
*
lmp
)
:
PairLJSFDipoleSF
(
lmp
),
gpu_mode
(
GPU_FORCE
)
{
respa_enable
=
0
;
reinitflag
=
0
;
cpu_time
=
0.0
;
GPU_EXTRA
::
gpu_ready
(
lmp
->
modify
,
lmp
->
error
);
}
/* ----------------------------------------------------------------------
free all arrays
------------------------------------------------------------------------- */
PairLJSFDipoleSFGPU
::~
PairLJSFDipoleSFGPU
()
{
dplsf_gpu_clear
();
}
/* ---------------------------------------------------------------------- */
void
PairLJSFDipoleSFGPU
::
compute
(
int
eflag
,
int
vflag
)
{
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
vflag_fdotr
=
0
;
int
nall
=
atom
->
nlocal
+
atom
->
nghost
;
int
inum
,
host_start
;
bool
success
=
true
;
int
*
ilist
,
*
numneigh
,
**
firstneigh
;
if
(
gpu_mode
!=
GPU_FORCE
)
{
inum
=
atom
->
nlocal
;
firstneigh
=
dplsf_gpu_compute_n
(
neighbor
->
ago
,
inum
,
nall
,
atom
->
x
,
atom
->
type
,
domain
->
sublo
,
domain
->
subhi
,
atom
->
tag
,
atom
->
nspecial
,
atom
->
special
,
eflag
,
vflag
,
eflag_atom
,
vflag_atom
,
host_start
,
&
ilist
,
&
numneigh
,
cpu_time
,
success
,
atom
->
q
,
atom
->
mu
,
domain
->
boxlo
,
domain
->
prd
);
}
else
{
inum
=
list
->
inum
;
ilist
=
list
->
ilist
;
numneigh
=
list
->
numneigh
;
firstneigh
=
list
->
firstneigh
;
dplsf_gpu_compute
(
neighbor
->
ago
,
inum
,
nall
,
atom
->
x
,
atom
->
type
,
ilist
,
numneigh
,
firstneigh
,
eflag
,
vflag
,
eflag_atom
,
vflag_atom
,
host_start
,
cpu_time
,
success
,
atom
->
q
,
atom
->
mu
,
atom
->
nlocal
,
domain
->
boxlo
,
domain
->
prd
);
}
if
(
!
success
)
error
->
one
(
FLERR
,
"Insufficient memory on accelerator"
);
if
(
host_start
<
inum
)
{
cpu_time
=
MPI_Wtime
();
cpu_compute
(
host_start
,
inum
,
eflag
,
vflag
,
ilist
,
numneigh
,
firstneigh
);
cpu_time
=
MPI_Wtime
()
-
cpu_time
;
}
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void
PairLJSFDipoleSFGPU
::
init_style
()
{
if
(
!
atom
->
q_flag
||
!
atom
->
mu_flag
||
!
atom
->
torque_flag
)
error
->
all
(
FLERR
,
"Pair dipole/sf/gpu requires atom attributes q, mu, torque"
);
if
(
force
->
newton_pair
)
error
->
all
(
FLERR
,
"Cannot use newton pair with dipole/sf/gpu pair style"
);
if
(
strcmp
(
update
->
unit_style
,
"electron"
)
==
0
)
error
->
all
(
FLERR
,
"Cannot (yet) use 'electron' units with dipoles"
);
// Repeat cutsq calculation because done after call to init_style
double
maxcut
=
-
1.0
;
double
cut
;
for
(
int
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
{
for
(
int
j
=
i
;
j
<=
atom
->
ntypes
;
j
++
)
{
if
(
setflag
[
i
][
j
]
!=
0
||
(
setflag
[
i
][
i
]
!=
0
&&
setflag
[
j
][
j
]
!=
0
))
{
cut
=
init_one
(
i
,
j
);
cut
*=
cut
;
if
(
cut
>
maxcut
)
maxcut
=
cut
;
cutsq
[
i
][
j
]
=
cutsq
[
j
][
i
]
=
cut
;
}
else
cutsq
[
i
][
j
]
=
cutsq
[
j
][
i
]
=
0.0
;
}
}
double
cell_size
=
sqrt
(
maxcut
)
+
neighbor
->
skin
;
int
maxspecial
=
0
;
if
(
atom
->
molecular
)
maxspecial
=
atom
->
maxspecial
;
int
success
=
dplsf_gpu_init
(
atom
->
ntypes
+
1
,
cutsq
,
lj1
,
lj2
,
lj3
,
lj4
,
force
->
special_lj
,
atom
->
nlocal
,
atom
->
nlocal
+
atom
->
nghost
,
300
,
maxspecial
,
cell_size
,
gpu_mode
,
screen
,
cut_ljsq
,
cut_coulsq
,
force
->
special_coul
,
force
->
qqrd2e
);
GPU_EXTRA
::
check_flag
(
success
,
error
,
world
);
if
(
gpu_mode
==
GPU_FORCE
)
{
int
irequest
=
neighbor
->
request
(
this
,
instance_me
);
neighbor
->
requests
[
irequest
]
->
half
=
0
;
neighbor
->
requests
[
irequest
]
->
full
=
1
;
}
}
/* ---------------------------------------------------------------------- */
double
PairLJSFDipoleSFGPU
::
memory_usage
()
{
double
bytes
=
Pair
::
memory_usage
();
return
bytes
+
dplsf_gpu_bytes
();
}
/* ---------------------------------------------------------------------- */
void
PairLJSFDipoleSFGPU
::
cpu_compute
(
int
start
,
int
inum
,
int
eflag
,
int
vflag
,
int
*
ilist
,
int
*
numneigh
,
int
**
firstneigh
)
{
int
i
,
j
,
ii
,
jj
,
jnum
,
itype
,
jtype
;
double
qtmp
,
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
,
evdwl
,
ecoul
,
fx
,
fy
,
fz
;
double
rsq
,
rinv
,
r2inv
,
r6inv
,
r3inv
,
r5inv
;
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
;
double
presf
,
afac
,
bfac
,
pqfac
,
qpfac
,
forceljcut
,
forceljsf
;
double
aforcecoulx
,
aforcecouly
,
aforcecoulz
;
double
bforcecoulx
,
bforcecouly
,
bforcecoulz
;
double
rcutlj2inv
,
rcutcoul2inv
,
rcutlj6inv
;
int
*
jlist
;
evdwl
=
ecoul
=
0.0
;
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
vflag_fdotr
=
0
;
double
**
x
=
atom
->
x
;
double
**
f
=
atom
->
f
;
double
*
q
=
atom
->
q
;
double
**
mu
=
atom
->
mu
;
double
**
torque
=
atom
->
torque
;
int
*
type
=
atom
->
type
;
double
*
special_coul
=
force
->
special_coul
;
double
*
special_lj
=
force
->
special_lj
;
double
qqrd2e
=
force
->
qqrd2e
;
// loop over neighbors of my atoms
for
(
ii
=
start
;
ii
<
inum
;
ii
++
)
{
i
=
ilist
[
ii
];
qtmp
=
q
[
i
];
xtmp
=
x
[
i
][
0
];
ytmp
=
x
[
i
][
1
];
ztmp
=
x
[
i
][
2
];
itype
=
type
[
i
];
jlist
=
firstneigh
[
i
];
jnum
=
numneigh
[
i
];
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
][
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
])
{
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
)
{
pre1
=
qtmp
*
q
[
j
]
*
rinv
*
(
r2inv
-
1.0
/
cut_coulsq
[
itype
][
jtype
]);
forcecoulx
+=
pre1
*
delx
;
forcecouly
+=
pre1
*
dely
;
forcecoulz
+=
pre1
*
delz
;
}
if
(
mu
[
i
][
3
]
>
0.0
&&
mu
[
j
][
3
]
>
0.0
)
{
r3inv
=
r2inv
*
rinv
;
r5inv
=
r3inv
*
r2inv
;
rcutcoul2inv
=
1.0
/
cut_coulsq
[
itype
][
jtype
];
pdotp
=
mu
[
i
][
0
]
*
mu
[
j
][
0
]
+
mu
[
i
][
1
]
*
mu
[
j
][
1
]
+
mu
[
i
][
2
]
*
mu
[
j
][
2
];
pidotr
=
mu
[
i
][
0
]
*
delx
+
mu
[
i
][
1
]
*
dely
+
mu
[
i
][
2
]
*
delz
;
pjdotr
=
mu
[
j
][
0
]
*
delx
+
mu
[
j
][
1
]
*
dely
+
mu
[
j
][
2
]
*
delz
;
afac
=
1.0
-
rsq
*
rsq
*
rcutcoul2inv
*
rcutcoul2inv
;
pre1
=
afac
*
(
pdotp
-
3.0
*
r2inv
*
pidotr
*
pjdotr
);
aforcecoulx
=
pre1
*
delx
;
aforcecouly
=
pre1
*
dely
;
aforcecoulz
=
pre1
*
delz
;
bfac
=
1.0
-
4.0
*
rsq
*
sqrt
(
rsq
)
*
rcutcoul2inv
*
sqrt
(
rcutcoul2inv
)
+
3.0
*
rsq
*
rsq
*
rcutcoul2inv
*
rcutcoul2inv
;
presf
=
2.0
*
r2inv
*
pidotr
*
pjdotr
;
bforcecoulx
=
bfac
*
(
pjdotr
*
mu
[
i
][
0
]
+
pidotr
*
mu
[
j
][
0
]
-
presf
*
delx
);
bforcecouly
=
bfac
*
(
pjdotr
*
mu
[
i
][
1
]
+
pidotr
*
mu
[
j
][
1
]
-
presf
*
dely
);
bforcecoulz
=
bfac
*
(
pjdotr
*
mu
[
i
][
2
]
+
pidotr
*
mu
[
j
][
2
]
-
presf
*
delz
);
forcecoulx
+=
3.0
*
r5inv
*
(
aforcecoulx
+
bforcecoulx
);
forcecouly
+=
3.0
*
r5inv
*
(
aforcecouly
+
bforcecouly
);
forcecoulz
+=
3.0
*
r5inv
*
(
aforcecoulz
+
bforcecoulz
);
pre2
=
3.0
*
bfac
*
r5inv
*
pjdotr
;
pre3
=
3.0
*
bfac
*
r5inv
*
pidotr
;
pre4
=
-
bfac
*
r3inv
;
crossx
=
pre4
*
(
mu
[
i
][
1
]
*
mu
[
j
][
2
]
-
mu
[
i
][
2
]
*
mu
[
j
][
1
]);
crossy
=
pre4
*
(
mu
[
i
][
2
]
*
mu
[
j
][
0
]
-
mu
[
i
][
0
]
*
mu
[
j
][
2
]);
crossz
=
pre4
*
(
mu
[
i
][
0
]
*
mu
[
j
][
1
]
-
mu
[
i
][
1
]
*
mu
[
j
][
0
]);
tixcoul
+=
crossx
+
pre2
*
(
mu
[
i
][
1
]
*
delz
-
mu
[
i
][
2
]
*
dely
);
tiycoul
+=
crossy
+
pre2
*
(
mu
[
i
][
2
]
*
delx
-
mu
[
i
][
0
]
*
delz
);
tizcoul
+=
crossz
+
pre2
*
(
mu
[
i
][
0
]
*
dely
-
mu
[
i
][
1
]
*
delx
);
tjxcoul
+=
-
crossx
+
pre3
*
(
mu
[
j
][
1
]
*
delz
-
mu
[
j
][
2
]
*
dely
);
tjycoul
+=
-
crossy
+
pre3
*
(
mu
[
j
][
2
]
*
delx
-
mu
[
j
][
0
]
*
delz
);
tjzcoul
+=
-
crossz
+
pre3
*
(
mu
[
j
][
0
]
*
dely
-
mu
[
j
][
1
]
*
delx
);
}
if
(
mu
[
i
][
3
]
>
0.0
&&
q
[
j
]
!=
0.0
)
{
r3inv
=
r2inv
*
rinv
;
r5inv
=
r3inv
*
r2inv
;
pidotr
=
mu
[
i
][
0
]
*
delx
+
mu
[
i
][
1
]
*
dely
+
mu
[
i
][
2
]
*
delz
;
rcutcoul2inv
=
1.0
/
cut_coulsq
[
itype
][
jtype
];
pre1
=
3.0
*
q
[
j
]
*
r5inv
*
pidotr
*
(
1
-
rsq
*
rcutcoul2inv
);
pqfac
=
1.0
-
3.0
*
rsq
*
rcutcoul2inv
+
2.0
*
rsq
*
sqrt
(
rsq
)
*
rcutcoul2inv
*
sqrt
(
rcutcoul2inv
);
pre2
=
q
[
j
]
*
r3inv
*
pqfac
;
forcecoulx
+=
pre2
*
mu
[
i
][
0
]
-
pre1
*
delx
;
forcecouly
+=
pre2
*
mu
[
i
][
1
]
-
pre1
*
dely
;
forcecoulz
+=
pre2
*
mu
[
i
][
2
]
-
pre1
*
delz
;
tixcoul
+=
pre2
*
(
mu
[
i
][
1
]
*
delz
-
mu
[
i
][
2
]
*
dely
);
tiycoul
+=
pre2
*
(
mu
[
i
][
2
]
*
delx
-
mu
[
i
][
0
]
*
delz
);
tizcoul
+=
pre2
*
(
mu
[
i
][
0
]
*
dely
-
mu
[
i
][
1
]
*
delx
);
}
if
(
mu
[
j
][
3
]
>
0.0
&&
qtmp
!=
0.0
)
{
r3inv
=
r2inv
*
rinv
;
r5inv
=
r3inv
*
r2inv
;
pjdotr
=
mu
[
j
][
0
]
*
delx
+
mu
[
j
][
1
]
*
dely
+
mu
[
j
][
2
]
*
delz
;
rcutcoul2inv
=
1.0
/
cut_coulsq
[
itype
][
jtype
];
pre1
=
3.0
*
qtmp
*
r5inv
*
pjdotr
*
(
1
-
rsq
*
rcutcoul2inv
);
qpfac
=
1.0
-
3.0
*
rsq
*
rcutcoul2inv
+
2.0
*
rsq
*
sqrt
(
rsq
)
*
rcutcoul2inv
*
sqrt
(
rcutcoul2inv
);
pre2
=
qtmp
*
r3inv
*
qpfac
;
forcecoulx
+=
pre1
*
delx
-
pre2
*
mu
[
j
][
0
];
forcecouly
+=
pre1
*
dely
-
pre2
*
mu
[
j
][
1
];
forcecoulz
+=
pre1
*
delz
-
pre2
*
mu
[
j
][
2
];
tjxcoul
+=
-
pre2
*
(
mu
[
j
][
1
]
*
delz
-
mu
[
j
][
2
]
*
dely
);
tjycoul
+=
-
pre2
*
(
mu
[
j
][
2
]
*
delx
-
mu
[
j
][
0
]
*
delz
);
tjzcoul
+=
-
pre2
*
(
mu
[
j
][
0
]
*
dely
-
mu
[
j
][
1
]
*
delx
);
}
}
// LJ interaction
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
])
{
r6inv
=
r2inv
*
r2inv
*
r2inv
;
forceljcut
=
r6inv
*
(
lj1
[
itype
][
jtype
]
*
r6inv
-
lj2
[
itype
][
jtype
])
*
r2inv
;
rcutlj2inv
=
1.0
/
cut_ljsq
[
itype
][
jtype
];
rcutlj6inv
=
rcutlj2inv
*
rcutlj2inv
*
rcutlj2inv
;
forceljsf
=
(
lj1
[
itype
][
jtype
]
*
rcutlj6inv
-
lj2
[
itype
][
jtype
])
*
rcutlj6inv
*
rcutlj2inv
;
forcelj
=
factor_lj
*
(
forceljcut
-
forceljsf
);
}
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
f
[
i
][
0
]
+=
fx
;
f
[
i
][
1
]
+=
fy
;
f
[
i
][
2
]
+=
fz
;
torque
[
i
][
0
]
+=
fq
*
tixcoul
;
torque
[
i
][
1
]
+=
fq
*
tiycoul
;
torque
[
i
][
2
]
+=
fq
*
tizcoul
;
if
(
eflag
)
{
if
(
rsq
<
cut_coulsq
[
itype
][
jtype
])
{
ecoul
=
qtmp
*
q
[
j
]
*
rinv
*
pow
((
1.0
-
sqrt
(
rsq
)
/
sqrt
(
cut_coulsq
[
itype
][
jtype
])),
2
);
if
(
mu
[
i
][
3
]
>
0.0
&&
mu
[
j
][
3
]
>
0.0
)
ecoul
+=
bfac
*
(
r3inv
*
pdotp
-
3.0
*
r5inv
*
pidotr
*
pjdotr
);
if
(
mu
[
i
][
3
]
>
0.0
&&
q
[
j
]
!=
0.0
)
ecoul
+=
-
q
[
j
]
*
r3inv
*
pqfac
*
pidotr
;
if
(
mu
[
j
][
3
]
>
0.0
&&
qtmp
!=
0.0
)
ecoul
+=
qtmp
*
r3inv
*
qpfac
*
pjdotr
;
ecoul
*=
factor_coul
*
qqrd2e
;
}
else
ecoul
=
0.0
;
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
])
{
evdwl
=
r6inv
*
(
lj3
[
itype
][
jtype
]
*
r6inv
-
lj4
[
itype
][
jtype
])
+
rcutlj6inv
*
(
6
*
lj3
[
itype
][
jtype
]
*
rcutlj6inv
-
3
*
lj4
[
itype
][
jtype
])
*
rsq
*
rcutlj2inv
+
rcutlj6inv
*
(
-
7
*
lj3
[
itype
][
jtype
]
*
rcutlj6inv
+
4
*
lj4
[
itype
][
jtype
]);
evdwl
*=
factor_lj
;
}
else
evdwl
=
0.0
;
}
if
(
evflag
)
ev_tally_xyz_full
(
i
,
evdwl
,
ecoul
,
fx
,
fy
,
fz
,
delx
,
dely
,
delz
);
}
}
}
}
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