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pair_tersoff_mod_gpu.cpp
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Fri, Sep 6, 00:14
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rLAMMPS lammps
pair_tersoff_mod_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 (ndactrung@gmail.com)
------------------------------------------------------------------------- */
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_tersoff_mod_gpu.h"
#include "atom.h"
#include "neighbor.h"
#include "neigh_request.h"
#include "force.h"
#include "comm.h"
#include "memory.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "memory.h"
#include "error.h"
#include "domain.h"
#include "gpu_extra.h"
using
namespace
LAMMPS_NS
;
// External functions from cuda library for atom decomposition
int
tersoff_mod_gpu_init
(
const
int
ntypes
,
const
int
inum
,
const
int
nall
,
const
int
max_nbors
,
const
double
cell_size
,
int
&
gpu_mode
,
FILE
*
screen
,
int
*
host_map
,
const
int
nelements
,
int
***
host_elem2param
,
const
int
nparams
,
const
double
*
ts_lam1
,
const
double
*
ts_lam2
,
const
double
*
ts_lam3
,
const
double
*
ts_powermint
,
const
double
*
ts_biga
,
const
double
*
ts_bigb
,
const
double
*
ts_bigr
,
const
double
*
ts_bigd
,
const
double
*
ts_c1
,
const
double
*
ts_c2
,
const
double
*
ts_c3
,
const
double
*
ts_c4
,
const
double
*
ts_c5
,
const
double
*
ts_h
,
const
double
*
ts_beta
,
const
double
*
ts_powern
,
const
double
*
ts_powern_del
,
const
double
*
ts_ca1
,
const
double
*
ts_cutsq
);
void
tersoff_mod_gpu_clear
();
int
**
tersoff_mod_gpu_compute_n
(
const
int
ago
,
const
int
inum_full
,
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
);
void
tersoff_mod_gpu_compute
(
const
int
ago
,
const
int
nlocal
,
const
int
nall
,
const
int
nlist
,
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
tersoff_mod_gpu_bytes
();
extern
double
lmp_gpu_forces
(
double
**
f
,
double
**
tor
,
double
*
eatom
,
double
**
vatom
,
double
*
virial
,
double
&
ecoul
);
/* ---------------------------------------------------------------------- */
PairTersoffMODGPU
::
PairTersoffMODGPU
(
LAMMPS
*
lmp
)
:
PairTersoffMOD
(
lmp
),
gpu_mode
(
GPU_FORCE
)
{
cpu_time
=
0.0
;
GPU_EXTRA
::
gpu_ready
(
lmp
->
modify
,
lmp
->
error
);
cutghost
=
NULL
;
ghostneigh
=
1
;
}
/* ----------------------------------------------------------------------
check if allocated, since class can be destructed when incomplete
------------------------------------------------------------------------- */
PairTersoffMODGPU
::~
PairTersoffMODGPU
()
{
tersoff_mod_gpu_clear
();
if
(
allocated
)
memory
->
destroy
(
cutghost
);
}
/* ---------------------------------------------------------------------- */
void
PairTersoffMODGPU
::
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
=
tersoff_mod_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
);
}
else
{
inum
=
list
->
inum
;
ilist
=
list
->
ilist
;
numneigh
=
list
->
numneigh
;
firstneigh
=
list
->
firstneigh
;
tersoff_mod_gpu_compute
(
neighbor
->
ago
,
atom
->
nlocal
,
nall
,
inum
+
list
->
gnum
,
atom
->
x
,
atom
->
type
,
ilist
,
numneigh
,
firstneigh
,
eflag
,
vflag
,
eflag_atom
,
vflag_atom
,
host_start
,
cpu_time
,
success
);
}
if
(
!
success
)
error
->
one
(
FLERR
,
"Insufficient memory on accelerator"
);
}
/* ---------------------------------------------------------------------- */
void
PairTersoffMODGPU
::
allocate
()
{
PairTersoffMOD
::
allocate
();
int
n
=
atom
->
ntypes
;
memory
->
create
(
cutghost
,
n
+
1
,
n
+
1
,
"pair:cutghost"
);
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void
PairTersoffMODGPU
::
init_style
()
{
double
cell_size
=
cutmax
+
neighbor
->
skin
;
if
(
atom
->
tag_enable
==
0
)
error
->
all
(
FLERR
,
"Pair style tersoff/mod/gpu requires atom IDs"
);
if
(
force
->
newton_pair
!=
0
)
error
->
all
(
FLERR
,
"Pair style tersoff/mod/gpu requires newton pair off"
);
double
*
lam1
,
*
lam2
,
*
lam3
,
*
powermint
;
double
*
biga
,
*
bigb
,
*
bigr
,
*
bigd
;
double
*
c1
,
*
c2
,
*
c3
,
*
c4
,
*
c5
,
*
h
;
double
*
beta
,
*
powern
,
*
ca1
,
*
powern_del
,
*
_cutsq
;
lam1
=
lam2
=
lam3
=
powermint
=
NULL
;
biga
=
bigb
=
bigr
=
bigd
=
NULL
;
powern_del
=
ca1
=
NULL
;
c1
=
c2
=
c3
=
c4
=
c5
=
h
=
NULL
;
beta
=
powern
=
_cutsq
=
NULL
;
memory
->
create
(
lam1
,
nparams
,
"pair:lam1"
);
memory
->
create
(
lam2
,
nparams
,
"pair:lam2"
);
memory
->
create
(
lam3
,
nparams
,
"pair:lam3"
);
memory
->
create
(
powermint
,
nparams
,
"pair:powermint"
);
memory
->
create
(
biga
,
nparams
,
"pair:biga"
);
memory
->
create
(
bigb
,
nparams
,
"pair:bigb"
);
memory
->
create
(
bigr
,
nparams
,
"pair:bigr"
);
memory
->
create
(
bigd
,
nparams
,
"pair:bigd"
);
memory
->
create
(
c1
,
nparams
,
"pair:c1"
);
memory
->
create
(
c2
,
nparams
,
"pair:c2"
);
memory
->
create
(
c3
,
nparams
,
"pair:c3"
);
memory
->
create
(
c4
,
nparams
,
"pair:c4"
);
memory
->
create
(
c5
,
nparams
,
"pair:c5"
);
memory
->
create
(
h
,
nparams
,
"pair:h"
);
memory
->
create
(
beta
,
nparams
,
"pair:beta"
);
memory
->
create
(
powern
,
nparams
,
"pair:powern"
);
memory
->
create
(
powern_del
,
nparams
,
"pair:powern_del"
);
memory
->
create
(
ca1
,
nparams
,
"pair:ca1"
);
memory
->
create
(
_cutsq
,
nparams
,
"pair:_cutsq"
);
for
(
int
i
=
0
;
i
<
nparams
;
i
++
)
{
lam1
[
i
]
=
params
[
i
].
lam1
;
lam2
[
i
]
=
params
[
i
].
lam2
;
lam3
[
i
]
=
params
[
i
].
lam3
;
powermint
[
i
]
=
params
[
i
].
powermint
;
biga
[
i
]
=
params
[
i
].
biga
;
bigb
[
i
]
=
params
[
i
].
bigb
;
bigr
[
i
]
=
params
[
i
].
bigr
;
bigd
[
i
]
=
params
[
i
].
bigd
;
c1
[
i
]
=
params
[
i
].
c1
;
c2
[
i
]
=
params
[
i
].
c2
;
c3
[
i
]
=
params
[
i
].
c3
;
c4
[
i
]
=
params
[
i
].
c4
;
c5
[
i
]
=
params
[
i
].
c5
;
h
[
i
]
=
params
[
i
].
h
;
beta
[
i
]
=
params
[
i
].
beta
;
powern
[
i
]
=
params
[
i
].
powern
;
powern_del
[
i
]
=
params
[
i
].
powern_del
;
ca1
[
i
]
=
params
[
i
].
ca1
;
_cutsq
[
i
]
=
params
[
i
].
cutsq
;
}
int
success
=
tersoff_mod_gpu_init
(
atom
->
ntypes
+
1
,
atom
->
nlocal
,
atom
->
nlocal
+
atom
->
nghost
,
300
,
cell_size
,
gpu_mode
,
screen
,
map
,
nelements
,
elem2param
,
nparams
,
lam1
,
lam2
,
lam3
,
powermint
,
biga
,
bigb
,
bigr
,
bigd
,
c1
,
c2
,
c3
,
c4
,
c5
,
h
,
beta
,
powern
,
powern_del
,
ca1
,
_cutsq
);
memory
->
destroy
(
lam1
);
memory
->
destroy
(
lam2
);
memory
->
destroy
(
lam3
);
memory
->
destroy
(
powermint
);
memory
->
destroy
(
biga
);
memory
->
destroy
(
bigb
);
memory
->
destroy
(
bigr
);
memory
->
destroy
(
bigd
);
memory
->
destroy
(
c1
);
memory
->
destroy
(
c2
);
memory
->
destroy
(
c3
);
memory
->
destroy
(
c4
);
memory
->
destroy
(
c5
);
memory
->
destroy
(
h
);
memory
->
destroy
(
beta
);
memory
->
destroy
(
powern
);
memory
->
destroy
(
ca1
);
memory
->
destroy
(
powern_del
);
memory
->
destroy
(
_cutsq
);
GPU_EXTRA
::
check_flag
(
success
,
error
,
world
);
if
(
gpu_mode
==
GPU_FORCE
)
{
int
irequest
=
neighbor
->
request
(
this
);
neighbor
->
requests
[
irequest
]
->
half
=
0
;
neighbor
->
requests
[
irequest
]
->
full
=
1
;
neighbor
->
requests
[
irequest
]
->
ghost
=
1
;
}
if
(
comm
->
cutghostuser
<
(
2.0
*
cutmax
+
neighbor
->
skin
)
)
comm
->
cutghostuser
=
2.0
*
cutmax
+
neighbor
->
skin
;
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
double
PairTersoffMODGPU
::
init_one
(
int
i
,
int
j
)
{
if
(
setflag
[
i
][
j
]
==
0
)
error
->
all
(
FLERR
,
"All pair coeffs are not set"
);
cutghost
[
i
][
j
]
=
cutmax
;
cutghost
[
j
][
i
]
=
cutmax
;
return
cutmax
;
}
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