/*************************************************************************** base_ellipsoid.h ------------------- W. Michael Brown (ORNL) Base class for acceleration of ellipsoid potentials __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ begin : Thu May 5 2011 email : brownw@ornl.gov ***************************************************************************/ #ifndef LAL_BASE_ELLIPSOID_H #define LAL_BASE_ELLIPSOID_H #include "lal_device.h" #include "lal_balance.h" #include "mpi.h" #if defined(USE_OPENCL) #include "geryon/ocl_texture.h" #elif defined(USE_CUDART) #include "geryon/nvc_texture.h" #else #include "geryon/nvd_texture.h" #endif namespace LAMMPS_AL { template class BaseEllipsoid { public: BaseEllipsoid(); virtual ~BaseEllipsoid(); /// 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 * \param ellipsoid_sphere true if ellipsoid-sphere case handled separately * \param k_name name for the kernel for force calculation * * 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_base(const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *screen, const int ntypes, int **h_form, const void *ellipsoid_program, const void *lj_program, const char *k_name, const bool ellipsoid_sphere=false); /// Estimate the overhead for GPU context changes and CPU driver void estimate_gpu_overhead(); /// Check if there is enough storage for atom arrays and realloc if not /** \param success set to false if insufficient memory **/ inline void resize_atom(const int nall, bool &success) { if (atom->resize(nall, success)) { neigh_tex.bind_float(atom->x,4); pos_tex.bind_float(atom->x,4); quat_tex.bind_float(atom->quat,4); lj_pos_tex.bind_float(atom->x,4); lj_quat_tex.bind_float(atom->quat,4); } } /// Check if there is enough storage for neighbors and realloc if not /** \param nlocal number of particles whose nbors must be stored on device * \param host_inum number of particles whose nbors need to copied to host * \param current maximum number of neighbors * \param olist_size size of list of particles from CPU neighboring * \note host_inum is 0 if the host is performing neighboring * \note if GPU is neighboring nlocal+host_inum=total number local particles * \note if CPU is neighboring olist_size=total number of local particles * \note if GPU is neighboring olist_size=0 **/ inline void resize_local(const int nlocal, const int host_inum, const int max_nbors, const int olist_size, bool &success) { ans->resize(nlocal, success); if (_multiple_forms) ans->force.zero(); if (olist_size>static_cast(host_olist.numel())) { host_olist.clear(); int new_size=static_cast(static_cast(olist_size)*1.10); success=success && (host_olist.alloc(new_size,*ucl_device)==UCL_SUCCESS); } nbor->resize(nlocal,host_inum,max_nbors,success); double bytes=ans->gpu_bytes()+nbor->gpu_bytes(); if (bytes>_max_bytes) _max_bytes=bytes; } /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ void clear_base(); /// Output any timing information void output_times(); /// 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_base() const; /// Accumulate timers inline void acc_timers() { if (device->time_device()) { nbor->acc_timers(); time_nbor1.add_to_total(); time_ellipsoid.add_to_total(); if (_multiple_forms) { time_nbor2.add_to_total(); time_ellipsoid2.add_to_total(); if (_ellipsoid_sphere) { time_nbor3.add_to_total(); time_ellipsoid3.add_to_total(); } time_lj.add_to_total(); } atom->acc_timers(); ans->acc_timers(); } } /// Zero timers inline void zero_timers() { time_nbor1.zero(); time_ellipsoid.zero(); if (_multiple_forms) { time_nbor2.zero(); time_ellipsoid2.zero(); if (_ellipsoid_sphere) { time_nbor3.zero(); time_ellipsoid3.zero(); } time_lj.zero(); } atom->zero_timers(); ans->zero_timers(); } /// Pack neighbors to limit thread divergence for lj-lj and ellipse void pack_nbors(const int GX, const int BX, const int start, const int inum, const int form_low, const int form_high, const bool shared_types, int ntypes); /// Copy neighbor list from host void reset_nbors(const int nall, const int inum, const int osize, int *ilist, int *numj, int *type, int **firstneigh, bool &success); /// Build neighbor list on device void build_nbor_list(const int inum, const int host_inum, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, bool &success); /// Pair loop with host neighboring int* compute(const int f_ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success, double **quat); /// Pair loop with device neighboring int** compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **numj, const double cpu_time, bool &success, double **host_quat); /// Build neighbor list on accelerator void build_nbor_list(const int inum, const int host_inum, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, bool &success); // -------------------------- DEVICE DATA ------------------------- /// Device Properties and Atom and Neighbor storage Device *device; /// Geryon device UCL_Device *ucl_device; /// Device Timers UCL_Timer time_nbor1, time_ellipsoid, time_nbor2, time_ellipsoid2, time_lj; UCL_Timer time_nbor3, time_ellipsoid3; /// Host device load balancer Balance hd_balancer; /// LAMMPS pointer for screen output FILE *screen; // --------------------------- ATOM DATA -------------------------- /// Atom Data Atom *atom; // --------------------------- TYPE DATA -------------------------- /// cut_form.x = cutsq, cut_form.y = form UCL_D_Vec cut_form; // ------------------------ FORCE/ENERGY DATA ----------------------- Answer *ans; // --------------------------- NBOR DATA ---------------------------- /// Neighbor data Neighbor *nbor; /// ilist with particles sorted by type UCL_H_Vec host_olist; // ------------------------- DEVICE KERNELS ------------------------- UCL_Program *nbor_program, *ellipsoid_program, *lj_program; UCL_Kernel k_nbor_fast, k_nbor; UCL_Kernel k_ellipsoid, k_ellipsoid_sphere, k_sphere_ellipsoid; UCL_Kernel k_lj_fast, k_lj; inline int block_size() { return _block_size; } // --------------------------- TEXTURES ----------------------------- UCL_Texture pos_tex, quat_tex, lj_pos_tex, lj_quat_tex, neigh_tex; protected: bool _compiled, _ellipsoid_sphere; int _block_size, _threads_per_atom; double _max_bytes, _max_an_bytes; double _gpu_overhead, _driver_overhead; UCL_D_Vec *_nbor_data; // True if we want to use fast GB-sphere or sphere-sphere calculations bool _multiple_forms; int **_host_form; int _last_ellipse, _max_last_ellipse; void compile_kernels(UCL_Device &dev, const void *ellipsoid_string, const void *lj_string, const char *kname,const bool e_s); virtual void loop(const bool _eflag, const bool _vflag) = 0; }; } #endif