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lal_charmm_long.h
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Fri, Jul 5, 22:44

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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