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lal_beck.h
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Created
Sun, Oct 20, 03:57
Size
2 KB
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text/x-c++
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Tue, Oct 22, 03:57 (1 d, 18 h)
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rLAMMPS lammps
lal_beck.h
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/***************************************************************************
beck.h
-------------------
Trung Dac Nguyen (ORNL)
Class for acceleration of the beck pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : nguyentd@ornl.gov
***************************************************************************/
#ifndef LAL_BECK_H
#define LAL_BECK_H
#include "lal_base_atomic.h"
namespace
LAMMPS_AL
{
template
<
class
numtyp
,
class
acctyp
>
class
Beck
:
public
BaseAtomic
<
numtyp
,
acctyp
>
{
public:
Beck
();
~
Beck
();
/// 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
*
* 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 **/
int
init
(
const
int
ntypes
,
double
**
host_cutsq
,
double
**
host_aa
,
double
**
host_alpha
,
double
**
host_beta
,
double
**
host_AA
,
double
**
host_BB
,
double
*
host_special_lj
,
const
int
nlocal
,
const
int
nall
,
const
int
max_nbors
,
const
int
maxspecial
,
const
double
cell_size
,
const
double
gpu_split
,
FILE
*
screen
);
/// Clear all host and device data
/** \note This is called at the beginning of the init() routine **/
void
clear
();
/// Returns memory usage on device per atom
int
bytes_per_atom
(
const
int
max_nbors
)
const
;
/// Total host memory used by library for pair style
double
host_memory_usage
()
const
;
// --------------------------- TYPE DATA --------------------------
/// beck1.x = aa, beck1.y = alpha, beck1.z = beta
UCL_D_Vec
<
numtyp4
>
beck1
;
/// beck2.x = AA, beck2.y = BB, beck2.z = cutsq
UCL_D_Vec
<
numtyp4
>
beck2
;
/// Special LJ values
UCL_D_Vec
<
numtyp
>
sp_lj
;
/// If atom type constants fit in shared memory, use fast kernels
bool
shared_types
;
/// Number of atom types
int
_lj_types
;
private:
bool
_allocated
;
void
loop
(
const
bool
_eflag
,
const
bool
_vflag
);
};
}
#endif
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