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Sun, Sep 1, 13:08
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rLAMMPS lammps
lal_base_three.h
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/***************************************************************************
base_three.h
-------------------
W. Michael Brown (ORNL)
Base class for 3-body potentials
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin : Tue April 2, 2013
email : brownw@ornl.gov
***************************************************************************/
#ifndef LAL_BASE_THREE_H
#define LAL_BASE_THREE_H
#include "lal_device.h"
#include "lal_balance.h"
#include "mpi.h"
#if defined(USE_OPENCL)
#include "geryon/ocl_texture.h"
#elif defined(USE_CUDART)
#include "geryon/nvc_texture.h"
#else
#include "geryon/nvd_texture.h"
#endif
//#define THREE_CONCURRENT
namespace
LAMMPS_AL
{
template
<
class
numtyp
,
class
acctyp
>
class
BaseThree
{
public:
BaseThree
();
virtual
~
BaseThree
();
/// Clear any previous data and set up for a new LAMMPS run
/** \param max_nbors initial number of rows in the neighbor matrix
* \param cell_size cutoff + skin
* \param gpu_split fraction of particles handled by device
* \param k_two name for the kernel for 2-body force calculation
* \param k_three name for the kernel for 3-body force calculation
*
* Returns:
* - 0 if successfull
* - -1 if fix gpu not found
* - -3 if there is an out of memory error
* - -4 if the GPU library was not compiled for GPU
* - -5 Double precision is not supported on card
* - -10 if invalid thread_per_atom setting **/
int
init_three
(
const
int
nlocal
,
const
int
nall
,
const
int
max_nbors
,
const
int
maxspecial
,
const
double
cell_size
,
const
double
gpu_split
,
FILE
*
screen
,
const
void
*
pair_program
,
const
char
*
k_two
,
const
char
*
k_three_center
,
const
char
*
k_three_end
);
/// Estimate the overhead for GPU context changes and CPU driver
void
estimate_gpu_overhead
();
/// Check if there is enough storage for atom arrays and realloc if not
/** \param success set to false if insufficient memory **/
inline
void
resize_atom
(
const
int
inum
,
const
int
nall
,
bool
&
success
)
{
if
(
atom
->
resize
(
nall
,
success
))
pos_tex
.
bind_float
(
atom
->
x
,
4
);
ans
->
resize
(
inum
,
success
);
#ifdef THREE_CONCURRENT
ans2
->
resize
(
inum
,
success
);
#endif
}
/// Check if there is enough storage for neighbors and realloc if not
/** \param nlocal number of particles whose nbors must be stored on device
* \param host_inum number of particles whose nbors need to copied to host
* \param current maximum number of neighbors
* \note olist_size=total number of local particles **/
inline
void
resize_local
(
const
int
inum
,
const
int
max_nbors
,
bool
&
success
)
{
nbor
->
resize
(
inum
,
max_nbors
,
success
);
}
/// Check if there is enough storage for neighbors and realloc if not
/** \param nlocal number of particles whose nbors must be stored on device
* \param host_inum number of particles whose nbors need to copied to host
* \param current maximum number of neighbors
* \note host_inum is 0 if the host is performing neighboring
* \note nlocal+host_inum=total number local particles
* \note olist_size=0 **/
inline
void
resize_local
(
const
int
inum
,
const
int
host_inum
,
const
int
max_nbors
,
bool
&
success
)
{
nbor
->
resize
(
inum
,
host_inum
,
max_nbors
,
success
);
}
/// Clear all host and device data
/** \note This is called at the beginning of the init() routine **/
void
clear_atomic
();
/// Returns memory usage on device per atom
int
bytes_per_atom_atomic
(
const
int
max_nbors
)
const
;
/// Total host memory used by library for pair style
double
host_memory_usage_atomic
()
const
;
/// Accumulate timers
inline
void
acc_timers
()
{
if
(
device
->
time_device
())
{
nbor
->
acc_timers
();
time_pair
.
add_to_total
();
atom
->
acc_timers
();
ans
->
acc_timers
();
#ifdef THREE_CONCURRENT
ans2
->
acc_timers
();
#endif
}
}
/// Zero timers
inline
void
zero_timers
()
{
time_pair
.
zero
();
atom
->
zero_timers
();
ans
->
zero_timers
();
#ifdef THREE_CONCURRENT
ans2
->
zero_timers
();
#endif
}
/// Copy neighbor list from host
int
*
reset_nbors
(
const
int
nall
,
const
int
inum
,
const
int
nlist
,
int
*
ilist
,
int
*
numj
,
int
**
firstneigh
,
bool
&
success
);
/// Build neighbor list on device
int
build_nbor_list
(
const
int
inum
,
const
int
host_inum
,
const
int
nall
,
double
**
host_x
,
int
*
host_type
,
double
*
sublo
,
double
*
subhi
,
tagint
*
tag
,
int
**
nspecial
,
tagint
**
special
,
bool
&
success
);
/// Pair loop with host neighboring
void
compute
(
const
int
f_ago
,
const
int
inum_full
,
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
);
/// Pair loop with device neighboring
int
*
compute
(
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
,
const
double
cpu_time
,
bool
&
success
);
/// Pair loop with device neighboring
int
**
compute
(
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
**
numj
,
const
double
cpu_time
,
bool
&
success
);
// -------------------------- DEVICE DATA -------------------------
/// Device Properties and Atom and Neighbor storage
Device
<
numtyp
,
acctyp
>
*
device
;
/// Geryon device
UCL_Device
*
ucl_device
;
/// Device Timers
UCL_Timer
time_pair
;
/// Host device load balancer
Balance
<
numtyp
,
acctyp
>
hd_balancer
;
/// LAMMPS pointer for screen output
FILE
*
screen
;
// --------------------------- ATOM DATA --------------------------
/// Atom Data
Atom
<
numtyp
,
acctyp
>
*
atom
;
// ------------------------ FORCE/ENERGY DATA -----------------------
Answer
<
numtyp
,
acctyp
>
*
ans
;
#ifdef THREE_CONCURRENT
Answer
<
numtyp
,
acctyp
>
*
ans2
;
#endif
// --------------------------- NBOR DATA ----------------------------
/// Neighbor data
Neighbor
*
nbor
;
// ------------------------- DEVICE KERNELS -------------------------
UCL_Program
*
pair_program
;
UCL_Kernel
k_pair
,
k_three_center
,
k_three_end
,
k_three_end_vatom
;
inline
int
block_pair
()
{
return
_block_pair
;
}
inline
int
block_size
()
{
return
_block_size
;
}
// --------------------------- TEXTURES -----------------------------
UCL_Texture
pos_tex
;
protected:
bool
_compiled
;
int
_block_pair
,
_block_size
,
_threads_per_atom
,
_end_command_queue
;
int
_gpu_nbor
;
double
_max_bytes
,
_max_an_bytes
;
double
_gpu_overhead
,
_driver_overhead
;
UCL_D_Vec
<
int
>
*
_nbor_data
;
void
compile_kernels
(
UCL_Device
&
dev
,
const
void
*
pair_string
,
const
char
*
k_two
,
const
char
*
k_three_center
,
const
char
*
k_three_end
);
virtual
void
loop
(
const
bool
_eflag
,
const
bool
_vflag
,
const
int
evatom
)
=
0
;
};
}
#endif
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