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pair_tersoff_cuda.cpp
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rLAMMPS lammps
pair_tersoff_cuda.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
Original Version:
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
See the README file in the top-level LAMMPS directory.
-----------------------------------------------------------------------
USER-CUDA Package and associated modifications:
https://sourceforge.net/projects/lammpscuda/
Christian Trott, christian.trott@tu-ilmenau.de
Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
Theoretical Physics II, University of Technology Ilmenau, Germany
See the README file in the USER-CUDA directory.
This software is distributed under the GNU General Public License.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
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 <cmath>
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include "pair_tersoff_cuda.h"
#include "cuda_data.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "cuda_neigh_list.h"
#include "update.h"
#include "integrate.h"
#include "respa.h"
#include "memory.h"
#include "error.h"
#include "cuda.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
PairTersoffCuda
::
PairTersoffCuda
(
LAMMPS
*
lmp
)
:
PairTersoff
(
lmp
)
{
cuda
=
lmp
->
cuda
;
if
(
cuda
==
NULL
)
error
->
all
(
FLERR
,
"You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."
);
allocated2
=
false
;
params_f
=
NULL
;
cuda
->
setSystemParams
();
cuda
->
shared_data
.
pair
.
cudable_force
=
1
;
cuda
->
shared_data
.
pair
.
override_block_per_atom
=
0
;
cuda
->
shared_data
.
pair
.
neighall
=
true
;
init
=
false
;
iszbl
=
false
;
}
/* ----------------------------------------------------------------------
remember pointer to arrays in cuda shared data
------------------------------------------------------------------------- */
void
PairTersoffCuda
::
allocate
()
{
if
(
!
allocated
)
PairTersoff
::
allocate
();
if
(
!
allocated2
)
{
allocated2
=
true
;
cuda
->
shared_data
.
pair
.
cutsq
=
cutsq
;
cuda
->
shared_data
.
pair
.
special_lj
=
force
->
special_lj
;
cuda
->
shared_data
.
pair
.
special_coul
=
force
->
special_coul
;
}
}
/* ---------------------------------------------------------------------- */
void
PairTersoffCuda
::
compute
(
int
eflag
,
int
vflag
)
{
if
(
!
init
)
{
Cuda_PairTersoffCuda_Init
(
&
cuda
->
shared_data
,
params_f
,
map
,
&
elem2param
[
0
][
0
][
0
],
nelements
,
iszbl
);
init
=
true
;}
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
if
(
eflag
)
cuda
->
cu_eng_vdwl
->
upload
();
if
(
vflag
)
cuda
->
cu_virial
->
upload
();
Cuda_PairTersoffCuda
(
&
cuda
->
shared_data
,
&
cuda_neigh_list
->
sneighlist
,
eflag
,
vflag
,
eflag_atom
,
vflag_atom
);
//,&elem2param[0][0][0],map
if
(
not
cuda
->
shared_data
.
pair
.
collect_forces_later
)
{
if
(
eflag
)
cuda
->
cu_eng_vdwl
->
download
();
if
(
vflag
)
cuda
->
cu_virial
->
download
();
}
}
/* ---------------------------------------------------------------------- */
void
PairTersoffCuda
::
settings
(
int
narg
,
char
**
arg
)
{
PairTersoff
::
settings
(
narg
,
arg
);
}
/* ---------------------------------------------------------------------- */
void
PairTersoffCuda
::
coeff
(
int
narg
,
char
**
arg
)
{
PairTersoff
::
coeff
(
narg
,
arg
);
allocate
();
params_f
=
(
Param_Float
*
)
memory
->
srealloc
(
params_f
,
maxparam
*
sizeof
(
Param_Float
),
"pair:params_f"
);
for
(
int
i
=
0
;
i
<
maxparam
;
i
++
)
{
params_f
[
i
].
lam1
=
params
[
i
].
lam1
;
params_f
[
i
].
lam2
=
params
[
i
].
lam2
;
params_f
[
i
].
lam3
=
params
[
i
].
lam3
;
params_f
[
i
].
c
=
params
[
i
].
c
;
params_f
[
i
].
d
=
params
[
i
].
d
;
params_f
[
i
].
h
=
params
[
i
].
h
;
params_f
[
i
].
gamma
=
params
[
i
].
gamma
;
params_f
[
i
].
powerm
=
params
[
i
].
powerm
;
params_f
[
i
].
powern
=
params
[
i
].
powern
;
params_f
[
i
].
beta
=
params
[
i
].
beta
;
params_f
[
i
].
biga
=
params
[
i
].
biga
;
params_f
[
i
].
bigb
=
params
[
i
].
bigb
;
params_f
[
i
].
bigd
=
params
[
i
].
bigd
;
params_f
[
i
].
bigr
=
params
[
i
].
bigr
;
params_f
[
i
].
cut
=
params
[
i
].
cut
;
params_f
[
i
].
cutsq
=
params
[
i
].
cutsq
;
params_f
[
i
].
c1
=
params
[
i
].
c1
;
params_f
[
i
].
c2
=
params
[
i
].
c2
;
params_f
[
i
].
c3
=
params
[
i
].
c3
;
params_f
[
i
].
c4
=
params
[
i
].
c4
;
params_f
[
i
].
ielement
=
params
[
i
].
ielement
;
params_f
[
i
].
jelement
=
params
[
i
].
jelement
;
params_f
[
i
].
kelement
=
params
[
i
].
kelement
;
params_f
[
i
].
powermint
=
params
[
i
].
powermint
;
}
cuda
->
shared_data
.
pair
.
cut_global
=
cutmax
;
}
void
PairTersoffCuda
::
init_style
()
{
MYDBG
(
printf
(
"# CUDA PairTersoffCuda::init_style start
\n
"
);
)
int
irequest
;
irequest
=
neighbor
->
request
(
this
);
neighbor
->
requests
[
irequest
]
->
full
=
1
;
neighbor
->
requests
[
irequest
]
->
half
=
0
;
neighbor
->
requests
[
irequest
]
->
cudable
=
1
;
neighbor
->
requests
[
irequest
]
->
ghost
=
1
;
MYDBG
(
printf
(
"# CUDA PairTersoffCuda::init_style end
\n
"
);
)
}
void
PairTersoffCuda
::
init_list
(
int
id
,
NeighList
*
ptr
)
{
MYDBG
(
printf
(
"# CUDA PairTersoffCuda::init_list
\n
"
);)
PairTersoff
::
init_list
(
id
,
ptr
);
// right now we can only handle verlet (id 0), not respa
if
(
id
==
0
)
cuda_neigh_list
=
cuda
->
registerNeighborList
(
ptr
);
// see Neighbor::init() for details on lammps lists' logic
MYDBG
(
printf
(
"# CUDA PairTersoffCuda::init_list end
\n
"
);)
cu_params_f
=
(
Param_Float
*
)
CudaWrapper_AllocCudaData
(
sizeof
(
Param_Float
)
*
maxparam
);
CudaWrapper_UploadCudaData
((
void
*
)
params_f
,(
void
*
)
cu_params_f
,
sizeof
(
Param_Float
)
*
maxparam
);
cu_elem2param
=
new
cCudaData
<
int
,
int
,
xyz
>
((
int
*
)
elem2param
,
nelements
,
nelements
,
nelements
);
cu_elem2param
->
upload
();
cu_map
=
new
cCudaData
<
int
,
int
,
x
>
(
map
,
atom
->
ntypes
+
1
);
cu_map
->
upload
();
}
void
PairTersoffCuda
::
ev_setup
(
int
eflag
,
int
vflag
)
{
int
maxeatomold
=
maxeatom
;
PairTersoff
::
ev_setup
(
eflag
,
vflag
);
if
(
eflag_atom
&&
atom
->
nmax
>
maxeatomold
)
{
delete
cuda
->
cu_eatom
;
cuda
->
cu_eatom
=
new
cCudaData
<
double
,
ENERGY_FLOAT
,
x
>
((
double
*
)
eatom
,
&
cuda
->
shared_data
.
atom
.
eatom
,
atom
->
nmax
);}
if
(
vflag_atom
&&
atom
->
nmax
>
maxeatomold
)
{
delete
cuda
->
cu_vatom
;
cuda
->
cu_vatom
=
new
cCudaData
<
double
,
ENERGY_FLOAT
,
yx
>
((
double
*
)
vatom
,
&
cuda
->
shared_data
.
atom
.
vatom
,
atom
->
nmax
,
6
);}
}
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