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lal_charmm_long.h
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Sun, Aug 25, 12:41
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text/x-c++
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Tue, Aug 27, 12:41 (1 d, 23 h)
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rLAMMPS lammps
lal_charmm_long.h
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/***************************************************************************
charmm_long.h
-------------------
W. Michael Brown (ORNL)
Class for acceleration of the charmm/coul/long pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#ifndef LAL_CHARMM_LONG_H
#define LAL_CHARMM_LONG_H
#include "lal_base_charge.h"
namespace
LAMMPS_AL
{
template
<
class
numtyp
,
class
acctyp
>
class
CHARMMLong
:
public
BaseCharge
<
numtyp
,
acctyp
>
{
public:
CHARMMLong
();
~
CHARMMLong
();
/// 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_cut_bothsq
,
double
**
host_lj1
,
double
**
host_lj2
,
double
**
host_lj3
,
double
**
host_lj4
,
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
,
double
host_cut_ljsq
,
const
double
host_cut_coulsq
,
double
*
host_special_coul
,
const
double
qqrd2e
,
const
double
g_ewald
,
const
double
cut_lj_innersq
,
const
double
denom_lj
,
double
**
epsilon
,
double
**
sigma
,
const
bool
mix_arithmetic
);
/// 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 --------------------------
/// x = lj1, y = lj2, z = lj3, w = lj4
UCL_D_Vec
<
numtyp4
>
lj1
;
/// x = epsilon, y = sigma
UCL_D_Vec
<
numtyp2
>
ljd
;
/// Special LJ values [0-3] and Special Coul values [4-7]
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
;
numtyp
_qqrd2e
,
_g_ewald
,
_denom_lj
;
numtyp
_cut_coulsq
,
_cut_bothsq
,
_cut_ljsq
,
_cut_lj_innersq
;
private:
bool
_allocated
;
void
loop
(
const
bool
_eflag
,
const
bool
_vflag
);
};
}
#endif
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