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rLAMMPS lammps
lal_vashishta.h
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/***************************************************************************
vashishta.h
-------------------
Anders Hafreager (UiO9)
Class for acceleration of the vashishta pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin : Mon June 12, 2017
email : andershaf@gmail.com
***************************************************************************/
#ifndef LAL_VASHISHTA_H
#define LAL_VASHISHTA_H
#include "lal_base_three.h"
namespace
LAMMPS_AL
{
template
<
class
numtyp
,
class
acctyp
>
class
Vashishta
:
public
BaseThree
<
numtyp
,
acctyp
>
{
public:
Vashishta
();
~
Vashishta
();
/// 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
,
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
*
cutsq
,
const
double
*
r0
,
const
double
*
gamma
,
const
double
*
eta
,
const
double
*
lam1inv
,
const
double
*
lam4inv
,
const
double
*
zizj
,
const
double
*
mbigd
,
const
double
*
dvrc
,
const
double
*
big6w
,
const
double
*
heta
,
const
double
*
bigh
,
const
double
*
bigw
,
const
double
*
c0
,
const
double
*
costheta
,
const
double
*
bigb
,
const
double
*
big2b
,
const
double
*
bigc
);
/// 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
;
/// param1.x = eta, param1.y = lam1inv, param1.z = lam4inv, param1.w = zizj
UCL_D_Vec
<
numtyp4
>
param1
;
/// param2.x = mbigd, param2.y = dvrc, param2.z = big6w, param2.w = heta
UCL_D_Vec
<
numtyp4
>
param2
;
/// param3.x = bigh, param3.y = bigw, param3.z = dvrc, param3.w = c0
UCL_D_Vec
<
numtyp4
>
param3
;
/// param4.x = r0sq, param4.y = gamma, param4.z = cutsq, param4.w = r0
UCL_D_Vec
<
numtyp4
>
param4
;
/// param5.x = bigc, param5.y = costheta, param5.z = bigb, param5.w = big2b
UCL_D_Vec
<
numtyp4
>
param5
;
UCL_D_Vec
<
int
>
elem2param
;
UCL_D_Vec
<
int
>
map
;
int
_nparams
,
_nelements
;
UCL_Texture
param1_tex
,
param2_tex
,
param3_tex
,
param4_tex
,
param5_tex
;
private:
bool
_allocated
;
void
loop
(
const
bool
_eflag
,
const
bool
_vflag
,
const
int
evatom
);
};
}
#endif
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