forked from lijiext/lammps
82 lines
2.6 KiB
C
82 lines
2.6 KiB
C
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/***************************************************************************
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lj_cubic.h
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-------------------
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Trung Dac Nguyen
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Class for acceleration of the lj/cubic pair style.
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__________________________________________________________________________
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This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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__________________________________________________________________________
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begin :
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email : ndactrung@gmail.com
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***************************************************************************/
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#ifndef LAL_LJ_H
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#define LAL_LJ_H
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#include "lal_base_atomic.h"
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namespace LAMMPS_AL {
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template <class numtyp, class acctyp>
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class LJCubic : public BaseAtomic<numtyp, acctyp> {
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public:
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LJCubic();
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~LJCubic();
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/// Clear any previous data and set up for a new LAMMPS run
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/** \param max_nbors initial number of rows in the neighbor matrix
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* \param cell_size cutoff + skin
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* \param gpu_split fraction of particles handled by device
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*
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* Returns:
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* - 0 if successfull
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* - -1 if fix gpu not found
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* - -3 if there is an out of memory error
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* - -4 if the GPU library was not compiled for GPU
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* - -5 Double precision is not supported on card **/
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int init(const int ntypes, double **host_cutsq, double **host_cut_inner_sq,
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double **host_cut_inner, double **host_sigma, double **host_epsilon,
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double **host_lj1, double **host_lj2, double **host_lj3,
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double **host_lj4, double *host_special_lj, const int nlocal,
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const int nall, const int max_nbors, const int maxspecial,
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const double cell_size, const double gpu_split, FILE *screen);
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/// Clear all host and device data
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/** \note This is called at the beginning of the init() routine **/
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void clear();
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/// Returns memory usage on device per atom
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int bytes_per_atom(const int max_nbors) const;
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/// Total host memory used by library for pair style
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double host_memory_usage() const;
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// --------------------------- TYPE DATA --------------------------
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/// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq
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UCL_D_Vec<numtyp4> lj1;
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/// lj2.x = cut_inner_sq, lj2.y = cut_inner, lj2.z = sigma, lj2.w = epsilon
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UCL_D_Vec<numtyp4> lj2;
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/// lj3.x = lj3, lj3.y = lj4
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UCL_D_Vec<numtyp2> lj3;
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/// Special LJ values
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UCL_D_Vec<numtyp> sp_lj;
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/// If atom type constants fit in shared memory, use fast kernels
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bool shared_types;
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/// Number of atom types
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int _lj_types;
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private:
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bool _allocated;
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void loop(const bool _eflag, const bool _vflag);
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};
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}
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#endif
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