forked from lijiext/lammps
144 lines
4.8 KiB
C++
144 lines
4.8 KiB
C++
/***************************************************************************
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eam.h
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-------------------
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Trung Dac Nguyen, W. Michael Brown (ORNL)
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Class for acceleration of the eam 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 : brownw@ornl.gov nguyentd@ornl.gov
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***************************************************************************/
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#ifndef LAL_EAM_H
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#define LAL_EAM_H
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#include "lal_precision.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 EAM : public BaseAtomic<numtyp, acctyp> {
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public:
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EAM();
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~EAM();
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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_cutforcesq, int **host_type2rhor,
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int **host_type2z2r, int *host_type2frho, double ***host_rhor_spline,
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double ***host_z2r_spline, double ***host_frho_spline, double rdr,
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double rdrho, double rhomax, int nrhor, int nrho, int nz2r,
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int nfrho, int nr, const int nlocal, const int nall,
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const int max_nbors, const int maxspecial, const double cell_size,
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const double gpu_split, FILE *_screen);
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// Copy charges to device asynchronously
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inline void add_fp_data() {
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int nghost=this->atom->nall()-_nlocal;
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if (nghost>0) {
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UCL_H_Vec<numtyp> host_view;
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UCL_D_Vec<numtyp> dev_view;
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host_view.view_offset(_nlocal,_fp.host);
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dev_view.view_offset(_nlocal,_fp.device);
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ucl_copy(dev_view,host_view,nghost,true);
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}
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}
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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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/// Pair loop with host neighboring
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void compute(const int f_ago, const int inum_full, const int, const int nall,
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double **host_x, int *host_type, int *ilist, int *numj,
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int **firstneigh, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom, int &host_start,
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const double cpu_time, bool &success,
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void **fp_ptr);
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/// Pair loop with device neighboring
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int** compute(const int ago, const int inum_full, const int nall,
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double **host_x, int *host_type, double *sublo,
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double *subhi, tagint *tag, int **nspecial,
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tagint **special, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom, int &host_start,
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int **ilist, int **numj, const double cpu_time, bool &success,
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int &inum, void **fp_ptr);
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/// Pair loop with host neighboring
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void compute2(int *ilist, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom);
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// ------------------------- DEVICE KERNELS -------------------------
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UCL_Kernel k_energy, k_energy_fast;
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// --------------------------- TEXTURES -----------------------------
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UCL_Texture fp_tex;
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UCL_Texture rhor_spline1_tex, rhor_spline2_tex;
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UCL_Texture frho_spline1_tex, frho_spline2_tex;
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UCL_Texture z2r_spline1_tex, z2r_spline2_tex;
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// --------------------------- DEVICE DATA --------------------------
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/// Device Timers
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UCL_Timer time_pair2, time_fp1, time_fp2;
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// --------------------------- TYPE DATA --------------------------
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UCL_D_Vec<int2> type2rhor_z2r;
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UCL_D_Vec<int> type2frho;
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UCL_D_Vec<numtyp4> z2r_spline1, z2r_spline2;
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UCL_D_Vec<numtyp4> frho_spline1, frho_spline2;
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UCL_D_Vec<numtyp4> rhor_spline1, rhor_spline2;
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numtyp _cutforcesq,_rdr,_rdrho, _rhomax;
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int _nfrho,_nrhor,_nrho,_nz2r,_nr;
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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 _ntypes;
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int _max_fp_size;
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/// True of energy kernels are compiled
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bool _compiled_energy;
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/// Per-atom arrays
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UCL_Vector<numtyp,numtyp> _fp;
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protected:
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bool _allocated;
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int _nlocal;
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void loop(const bool _eflag, const bool _vflag);
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void loop2(const bool _eflag, const bool _vflag);
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};
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}
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#endif
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