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pair_lj_charmm_coul_charmm_implicit_cuda.cpp
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Thu, Aug 29, 03:00
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6 KB
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text/x-c
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Sat, Aug 31, 03:00 (2 d)
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rLAMMPS lammps
pair_lj_charmm_coul_charmm_implicit_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.
Contributing author: Paul Crozier (SNL)
-----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#include <cmath>
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include "pair_lj_charmm_coul_charmm_implicit_cuda.h"
#include "pair_lj_charmm_coul_charmm_implicit_cuda_cu.h"
#include "cuda_data.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "kspace.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
;
/* ---------------------------------------------------------------------- */
PairLJCharmmCoulCharmmImplicitCuda
::
PairLJCharmmCoulCharmmImplicitCuda
(
LAMMPS
*
lmp
)
:
PairLJCharmmCoulCharmmImplicit
(
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
;
cuda
->
shared_data
.
pair
.
cudable_force
=
1
;
cuda
->
shared_data
.
pair
.
collect_forces_later
=
1
;
cuda
->
setSystemParams
();
}
/* ----------------------------------------------------------------------
remember pointer to arrays in cuda shared data
------------------------------------------------------------------------- */
void
PairLJCharmmCoulCharmmImplicitCuda
::
allocate
()
{
if
(
!
allocated
)
PairLJCharmmCoulCharmmImplicit
::
allocate
();
if
(
!
allocated2
)
{
cuda
->
accelerator
(
0
,
NULL
);
allocated2
=
true
;
cuda
->
shared_data
.
pair
.
coeff1
=
lj1
;
cuda
->
shared_data
.
pair
.
coeff2
=
lj2
;
cuda
->
shared_data
.
pair
.
coeff3
=
lj3
;
cuda
->
shared_data
.
pair
.
coeff4
=
lj4
;
cuda
->
shared_data
.
pair
.
special_lj
=
force
->
special_lj
;
cuda
->
shared_data
.
pair
.
special_coul
=
force
->
special_coul
;
cu_lj1_gm
=
new
cCudaData
<
double
,
F_FLOAT
,
x
>
((
double
*
)
lj1
,
&
cuda
->
shared_data
.
pair
.
coeff1_gm
,
(
atom
->
ntypes
+
1
)
*
(
atom
->
ntypes
+
1
));
cu_lj2_gm
=
new
cCudaData
<
double
,
F_FLOAT
,
x
>
((
double
*
)
lj2
,
&
cuda
->
shared_data
.
pair
.
coeff2_gm
,
(
atom
->
ntypes
+
1
)
*
(
atom
->
ntypes
+
1
));
cu_lj3_gm
=
new
cCudaData
<
double
,
F_FLOAT
,
x
>
((
double
*
)
lj3
,
&
cuda
->
shared_data
.
pair
.
coeff3_gm
,
(
atom
->
ntypes
+
1
)
*
(
atom
->
ntypes
+
1
));
cu_lj4_gm
=
new
cCudaData
<
double
,
F_FLOAT
,
x
>
((
double
*
)
lj4
,
&
cuda
->
shared_data
.
pair
.
coeff4_gm
,
(
atom
->
ntypes
+
1
)
*
(
atom
->
ntypes
+
1
));
}
}
/* ---------------------------------------------------------------------- */
void
PairLJCharmmCoulCharmmImplicitCuda
::
compute
(
int
eflag
,
int
vflag
)
{
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
if
(
not
cuda
->
shared_data
.
pair
.
collect_forces_later
)
{
if
(
eflag
)
cuda
->
cu_eng_vdwl
->
upload
();
if
(
eflag
)
cuda
->
cu_eng_coul
->
upload
();
if
(
vflag
)
cuda
->
cu_virial
->
upload
();
}
Cuda_PairLJCharmmCoulCharmmImplicitCuda
(
&
cuda
->
shared_data
,
&
cuda_neigh_list
->
sneighlist
,
eflag
,
vflag
,
eflag_atom
,
vflag_atom
,
denom_lj
,
cut_coul_innersq
,
denom_coul
);
if
(
not
cuda
->
shared_data
.
pair
.
collect_forces_later
)
{
if
(
eflag
)
cuda
->
cu_eng_vdwl
->
download
();
if
(
eflag
)
cuda
->
cu_eng_coul
->
download
();
if
(
vflag
)
cuda
->
cu_virial
->
download
();
}
}
/* ---------------------------------------------------------------------- */
void
PairLJCharmmCoulCharmmImplicitCuda
::
settings
(
int
narg
,
char
**
arg
)
{
PairLJCharmmCoulCharmmImplicit
::
settings
(
narg
,
arg
);
cuda
->
shared_data
.
pair
.
cut_global
=
(
X_FLOAT
)
cut_lj
;
cuda
->
shared_data
.
pair
.
cut_coulsq_global
=
(
X_FLOAT
)
cut_coulsq
;
cuda
->
shared_data
.
pair
.
cut_inner_global
=
(
F_FLOAT
)
cut_lj_inner
;
}
/* ---------------------------------------------------------------------- */
void
PairLJCharmmCoulCharmmImplicitCuda
::
coeff
(
int
narg
,
char
**
arg
)
{
PairLJCharmmCoulCharmmImplicit
::
coeff
(
narg
,
arg
);
allocate
();
}
void
PairLJCharmmCoulCharmmImplicitCuda
::
init_style
()
{
if
(
!
atom
->
q_flag
)
error
->
all
(
FLERR
,
"Pair style lj/charmm/coul/long requires atom attribute q"
);
// request regular or rRESPA neighbor lists
int
irequest
;
irequest
=
neighbor
->
request
(
this
);
neighbor
->
requests
[
irequest
]
->
full
=
1
;
neighbor
->
requests
[
irequest
]
->
half
=
0
;
neighbor
->
requests
[
irequest
]
->
cudable
=
1
;
if
(
cut_lj_inner
>=
cut_lj
||
cut_coul_inner
>=
cut_coul
)
error
->
all
(
FLERR
,
"Pair inner cutoff >= Pair outer cutoff"
);
cut_lj_innersq
=
cut_lj_inner
*
cut_lj_inner
;
cut_ljsq
=
cut_lj
*
cut_lj
;
cut_coul_innersq
=
cut_coul_inner
*
cut_coul_inner
;
cut_coulsq
=
cut_coul
*
cut_coul
;
cut_bothsq
=
MAX
(
cut_ljsq
,
cut_coulsq
);
denom_lj
=
(
cut_ljsq
-
cut_lj_innersq
)
*
(
cut_ljsq
-
cut_lj_innersq
)
*
(
cut_ljsq
-
cut_lj_innersq
);
denom_coul
=
(
cut_coulsq
-
cut_coul_innersq
)
*
(
cut_coulsq
-
cut_coul_innersq
)
*
(
cut_coulsq
-
cut_coul_innersq
);
cut_coulsq
=
cut_coul
*
cut_coul
;
cuda
->
shared_data
.
pair
.
cut_coulsq_global
=
cut_coulsq
;
cuda
->
shared_data
.
pppm
.
qqrd2e
=
force
->
qqrd2e
;
}
void
PairLJCharmmCoulCharmmImplicitCuda
::
init_list
(
int
id
,
NeighList
*
ptr
)
{
MYDBG
(
printf
(
"# CUDA PairLJCharmmCoulCharmmImplicitCuda::init_list
\n
"
);)
PairLJCharmmCoulCharmmImplicit
::
init_list
(
id
,
ptr
);
#ifndef CUDA_USE_BINNING
// 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
#endif
MYDBG
(
printf
(
"# CUDA PairLJCharmmCoulCharmmImplicitCuda::init_list end
\n
"
);)
}
void
PairLJCharmmCoulCharmmImplicitCuda
::
ev_setup
(
int
eflag
,
int
vflag
)
{
int
maxeatomold
=
maxeatom
;
PairLJCharmmCoulCharmmImplicit
::
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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