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lal_tersoff_zbl.h
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rLAMMPS lammps
lal_tersoff_zbl.h
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/***************************************************************************
tersoff_zbl.h
-------------------
Trung Dac Nguyen
Class for acceleration of the tersoff pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : ndactrung@gmail.com
***************************************************************************/
#ifndef LAL_TERSOFF_ZBL_H
#define LAL_TERSOFF_ZBL_H
#include "lal_base_three.h"
namespace
LAMMPS_AL
{
template
<
class
numtyp
,
class
acctyp
>
class
TersoffZBL
:
public
BaseThree
<
numtyp
,
acctyp
>
{
public:
TersoffZBL
();
~
TersoffZBL
();
/// Clear any previous data and set up for a new LAMMPS run for generic systems
/** \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
,
const
int
nlocal
,
const
int
nall
,
const
int
max_nbors
,
const
double
cell_size
,
const
double
gpu_split
,
FILE
*
screen
,
int
*
host_map
,
const
int
nelements
,
int
***
host_elem2param
,
const
int
nparams
,
const
double
*
lam1
,
const
double
*
lam2
,
const
double
*
lam3
,
const
double
*
powermint
,
const
double
*
biga
,
const
double
*
bigb
,
const
double
*
bigr
,
const
double
*
bigd
,
const
double
*
c1
,
const
double
*
c2
,
const
double
*
c3
,
const
double
*
c4
,
const
double
*
c
,
const
double
*
d
,
const
double
*
h
,
const
double
*
gamma
,
const
double
*
beta
,
const
double
*
powern
,
const
double
*
Z_i
,
const
double
*
Z_j
,
const
double
*
ZBLcut
,
const
double
*
ZBLexpscale
,
const
double
global_e
,
const
double
global_a_0
,
const
double
global_epsilon_0
,
const
double
*
cutsq
);
/// 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
,
int
**
ilist
,
int
**
numj
,
const
double
cpu_time
,
bool
&
success
);
/// 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 --------------------------
/// If atom type constants fit in shared memory, use fast kernels
bool
shared_types
;
/// Number of atom types
int
_lj_types
;
/// ts1.x = lam1, ts1.y = lam2, ts1.z = lam3, ts1.w = powermint
UCL_D_Vec
<
numtyp4
>
ts1
;
/// ts2.x = biga, ts2.y = bigb, ts2.z = bigr, ts2.w = bigd
UCL_D_Vec
<
numtyp4
>
ts2
;
/// ts3.x = c1, ts3.y = c2, ts3.z = c3, ts3.w = c4
UCL_D_Vec
<
numtyp4
>
ts3
;
/// ts4.x = c, ts4.y = d, ts4.z = h, ts4.w = gamma
UCL_D_Vec
<
numtyp4
>
ts4
;
/// ts5.x = beta, ts5.y = powern
UCL_D_Vec
<
numtyp4
>
ts5
;
/// ts6.x = Z_i, ts6.y = Z_j, ts6.z = ZBLcut, ts6.w = ZBLexpscale
UCL_D_Vec
<
numtyp4
>
ts6
;
UCL_D_Vec
<
numtyp
>
cutsq
;
UCL_D_Vec
<
int
>
elem2param
;
UCL_D_Vec
<
int
>
map
;
int
_nparams
,
_nelements
;
/// Per-atom arrays:
/// zetaij.x = force, zetaij.y = prefactor, zetaij.z = evdwl,
/// zetaij.w = zetaij
UCL_D_Vec
<
acctyp4
>
_zetaij
;
UCL_Kernel
k_zeta
;
UCL_Texture
ts1_tex
,
ts2_tex
,
ts3_tex
,
ts4_tex
,
ts5_tex
,
ts6_tex
;
int
_max_nbors
;
numtyp
_global_e
,
_global_a_0
,
_global_epsilon_0
;
private:
bool
_allocated
;
void
loop
(
const
bool
_eflag
,
const
bool
_vflag
,
const
int
evatom
);
};
}
#endif
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