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lal_soft.h
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Sun, Aug 4, 06:21

lal_soft.h
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/***************************************************************************
soft.h
-------------------
Trung Dac Nguyen (ORNL)
Class for acceleration of the soft pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : nguyentd@ornl.gov
***************************************************************************/
#ifndef LAL_SOFT_H
#define LAL_SOFT_H
#include "lal_base_atomic.h"
namespace LAMMPS_AL {
template <class numtyp, class acctyp>
class Soft : public BaseAtomic<numtyp, acctyp> {
public:
Soft();
~Soft();
/// 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_prefactor, double **host_cut,
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);
/// Send updated coeffs from host to device (to be compatible with fix adapt)
void reinit(const int ntypes, double **host_cutsq,
double **host_prefactor, double **host_cut);
/// 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 --------------------------
/// coeff.x = prefactor, coeff.y = cut, coeff.z = cutsq
UCL_D_Vec<numtyp4> coeff;
/// Special LJ values
UCL_D_Vec<numtyp> sp_lj;
/// If atom type constants fit in shared memory, use fast kßernels
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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