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Sat, Oct 19, 23:32
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rLAMMPS lammps
lal_gayberne.h
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/***************************************************************************
gayberne.h
-------------------
W. Michael Brown (ORNL)
Host code for Gay-Berne potential acceleration
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#ifndef LAL_GAYBERNE_H
#define LAL_GAYBERNE_H
#include "lal_base_ellipsoid.h"
#include "mpi.h"
namespace
LAMMPS_AL
{
template
<
class
numtyp
,
class
acctyp
>
class
GayBerne
:
public
BaseEllipsoid
<
numtyp
,
acctyp
>
{
public:
GayBerne
();
~
GayBerne
();
/// 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
* \return false if there is not sufficient memory or device init prob
*
* 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
double
gamma
,
const
double
upsilon
,
const
double
mu
,
double
**
host_shape
,
double
**
host_well
,
double
**
host_cutsq
,
double
**
host_sigma
,
double
**
host_epsilon
,
double
*
host_lshape
,
int
**
h_form
,
double
**
host_lj1
,
double
**
host_lj2
,
double
**
host_lj3
,
double
**
host_lj4
,
double
**
host_offset
,
const
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
;
/// Device Error Flag - Set if a bad matrix inversion occurs
UCL_D_Vec
<
int
>
dev_error
;
// --------------------------- TYPE DATA --------------------------
/// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq, lj1.w = form
UCL_D_Vec
<
numtyp4
>
lj1
;
/// lj3.x = lj3, lj3.y = lj4, lj3.z = offset
UCL_D_Vec
<
numtyp4
>
lj3
;
/// sigma_epsilon.x = sigma, sigma_epsilon.y = epsilon
UCL_D_Vec
<
numtyp2
>
sigma_epsilon
;
// 0 - gamma, 1-upsilon, 2-mu, 3-special_lj[0], 4-special_lj[1], ...
UCL_D_Vec
<
numtyp
>
gamma_upsilon_mu
;
/// If atom type constants fit in shared memory, use fast kernels
bool
_shared_types
;
int
_lj_types
;
// --------------------------- ATOM DATA --------------------------
/// Aspherical Const Data for Atoms
UCL_D_Vec
<
numtyp4
>
shape
,
well
;
/// Aspherical Const Data for Atoms
UCL_D_Vec
<
numtyp
>
lshape
;
private:
bool
_allocated
;
void
loop
(
const
bool
_eflag
,
const
bool
_vflag
);
};
}
#endif
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