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lal_born.h
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Fri, Aug 30, 22:33
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text/x-c++
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Sun, Sep 1, 22:33 (2 d)
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rLAMMPS lammps
lal_born.h
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/***************************************************************************
born.h
-------------------
Trung Dac Nguyen (ORNL)
Class for acceleration of the born pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : nguyentd@ornl.gov
***************************************************************************/
#ifndef LAL_BORN_H
#define LAL_BORN_H
#include "lal_base_atomic.h"
namespace
LAMMPS_AL
{
template
<
class
numtyp
,
class
acctyp
>
class
Born
:
public
BaseAtomic
<
numtyp
,
acctyp
>
{
public:
Born
();
~
Born
();
/// 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_rhoinv
,
double
**
host_born1
,
double
**
host_born2
,
double
**
host_born3
,
double
**
host_a
,
double
**
host_c
,
double
**
host_d
,
double
**
host_sigma
,
double
**
host_offset
,
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
);
/// Send updated coeffs from host to device (to be compatible with fix adapt)
void
reinit
(
const
int
ntypes
,
double
**
host_rhoinv
,
double
**
host_born1
,
double
**
host_born2
,
double
**
host_born3
,
double
**
host_a
,
double
**
host_c
,
double
**
host_d
,
double
**
host_offset
);
/// 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 --------------------------
/// coeff1.x = rhoinv, coeff1.y = born1, coeff1.z = born2,
/// coeff1.w = born3
UCL_D_Vec
<
numtyp4
>
coeff1
;
/// coeff2.x = a, coeff2.y = c, coeff2.z = d, coeff2.w = offset
UCL_D_Vec
<
numtyp4
>
coeff2
;
/// cutsq_sigma
UCL_D_Vec
<
numtyp2
>
cutsq_sigma
;
/// 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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