forked from lijiext/lammps
90 lines
2.8 KiB
C++
90 lines
2.8 KiB
C++
/***************************************************************************
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sw.h
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-------------------
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W. Michael Brown (ORNL)
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Class for acceleration of the sw 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 : Tue March 26, 2013
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email : brownw@ornl.gov
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***************************************************************************/
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#ifndef LAL_SW_H
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#define LAL_SW_H
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#include "lal_base_three.h"
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namespace LAMMPS_AL {
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template <class numtyp, class acctyp>
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class SW : public BaseThree<numtyp, acctyp> {
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public:
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SW();
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~SW();
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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, const int nlocal, const int nall, const int max_nbors,
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const double cell_size, const double gpu_split, FILE *screen,
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int* host_map, const int nelements, int*** host_elem2param, const int nparams,
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const double* epsilon, const double* sigma,
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const double* lambda, const double* gamma,
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const double* costheta, const double* biga,
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const double* bigb, const double* powerp,
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const double* powerq, const double* cut, const double* cutsq);
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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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/// 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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/// sw1.x = epsilon, sw1.y = sigma, sw1.z = lambda, sw1.w = gamma
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UCL_D_Vec<numtyp4> sw1;
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/// sw2.x = biga, sw2.y = bigb, sw2.z = powerp, sw2.w = powerq
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UCL_D_Vec<numtyp4> sw2;
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/// sw3.x = cut, sw3.y = cutsq, sw3.z = costheta
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UCL_D_Vec<numtyp4> sw3;
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UCL_D_Vec<int> elem2param;
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UCL_D_Vec<int> map;
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int _nparams,_nelements;
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UCL_Texture sw1_tex, sw2_tex, sw3_tex;
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private:
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bool _allocated;
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void loop(const bool _eflag, const bool _vflag, const int evatom);
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};
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}
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#endif
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