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/***************************************************************************
morse.h
-------------------
W. Michael Brown (ORNL)
Class for acceleration of the morse pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#ifndef LAL_MORSE_H
#define LAL_MORSE_H
#include "lal_base_atomic.h"
namespace LAMMPS_AL {
template <class numtyp, class acctyp>
class Morse : public BaseAtomic<numtyp, acctyp> {
public:
Morse();
~Morse();
/// 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 successful
* - -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_morse1, double **host_r0, double **host_alpha,
double **host_d0, 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);
/// 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 --------------------------
/// mor1.x = cutsq, mor1.y = morse1, mor1.z = r0, mor1.w = alpha
UCL_D_Vec<numtyp4> mor1;
/// mor2.x = d0, mor2.y = offset
UCL_D_Vec<numtyp2> mor2;
/// Special LJ values
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 _types;
private:
bool _allocated;
int loop(const int eflag, const int vflag);
};
}
#endif
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