88 lines
2.8 KiB
C++
88 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 successful
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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,
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const int max_nbors, const double cell_size,
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const double gpu_split, FILE *screen, double **ncutsq,
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double **ncut, double **sigma, double **powerp, double **powerq,
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double **sigma_gamma, double **c1, double **c2, double **c3,
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double **c4, double **c5, double **c6, double ***lambda_epsilon,
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double ***costheta, const int *map, int ***e2param);
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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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UCL_D_Vec<numtyp> cutsq;
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/// sw_pre.x = cut, sw_pre.y = sigma, sw_pre.z = powerp, sw_pre.w = powerq
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UCL_D_Vec<numtyp4> sw_pre;
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/// c_14.x = c1, c_14.y = c2, c_14.z = c3, c_14.w = c4
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UCL_D_Vec<numtyp4> c_14;
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/// c_56.x = c5, c_56.y = c6
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UCL_D_Vec<numtyp2> c_56;
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/// cut_sigma_gamma.x = cut, cut_sigma_gamma.y = sigma_gamma
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UCL_D_Vec<numtyp2> cut_sigma_gamma;
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/// sw_pre3.x = lambda_epsilon, sw_pre3.y = costheta
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UCL_D_Vec<numtyp2> sw_pre3;
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private:
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bool _allocated;
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int loop(const int eflag, const int vflag, const int evatom, bool &success);
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};
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}
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#endif
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