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lal_lj_gromacs.h
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Tue, Nov 5, 20:48

lal_lj_gromacs.h
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/***************************************************************************
lj_gromacs.h
-------------------
Trung Dac Nguyen (ORNL)
Class for acceleration of the lj/gromacs pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : nguyentd@ornl.gov
***************************************************************************/
#ifndef LAL_LJ_GROMACS_H
#define LAL_LJ_GROMACS_H
#include "lal_base_atomic.h"
namespace LAMMPS_AL {
template <class numtyp, class acctyp>
class LJGROMACS : public BaseAtomic<numtyp, acctyp> {
public:
LJGROMACS();
~LJGROMACS();
/// 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_cutsq,
double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, 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_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4, double **host_ljsw5,
double **cut_inner, double **cut_inner_sq);
/// 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 --------------------------
/// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq, lj1.w = cut_inner_sq
UCL_D_Vec<numtyp4> lj1;
/// lj3.x = lj3, lj3.y = lj4, lj3.z = cut_inner, lj3.w = ljsw5
UCL_D_Vec<numtyp4> lj3;
/// ljsw.x = ljsw1, ljsw.y = ljsw2, ljsw.z = ljsw3, ljsw.w = ljsw4
UCL_D_Vec<numtyp4> ljsw;
/// 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;
private:
bool _allocated;
void loop(const bool _eflag, const bool _vflag);
};
}
#endif

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