forked from lijiext/lammps
256 lines
8.8 KiB
C
256 lines
8.8 KiB
C
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/***************************************************************************
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base_ellipsoid.h
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-------------------
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W. Michael Brown
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Base class for acceleration of ellipsoid potentials
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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 : Thu May 5 2011
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email : brownw@ornl.gov
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***************************************************************************/
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#ifndef BASE_ELLIPSOID_H
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#define BASE_ELLIPSOID_H
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#include "pair_gpu_device.h"
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#include "pair_gpu_balance.h"
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#include "mpi.h"
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#ifdef USE_OPENCL
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#include "geryon/ocl_texture.h"
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#else
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#include "geryon/nvd_texture.h"
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#endif
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namespace LAMMPS_AL {
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template <class numtyp, class acctyp>
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class BaseEllipsoid {
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public:
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BaseEllipsoid();
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virtual ~BaseEllipsoid();
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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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* \param ellipsoid_sphere true if ellipsoid-sphere case handled separately
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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_base(const int nlocal, const int nall, const int max_nbors,
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const int maxspecial, const double cell_size,
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const double gpu_split, FILE *screen, const int ntypes,
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int **h_form, const char *ellipsoid_program,
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const char *lj_program, const bool ellipsoid_sphere=false);
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/// Estimate the overhead for GPU context changes and CPU driver
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void estimate_gpu_overhead();
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/// Check if there is enough storage for atom arrays and realloc if not
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/** \param success set to false if insufficient memory **/
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inline void resize_atom(const int nall, bool &success) {
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atom->resize(nall, success);
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}
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/// Check if there is enough storage for neighbors and realloc if not
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/** \param nlocal number of particles whose nbors must be stored on device
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* \param host_inum number of particles whose nbors need to copied to host
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* \param current maximum number of neighbors
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* \param olist_size size of list of particles from CPU neighboring
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* \note host_inum is 0 if the host is performing neighboring
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* \note if GPU is neighboring nlocal+host_inum=total number local particles
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* \note if CPU is neighboring olist_size=total number of local particles
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* \note if GPU is neighboring olist_size=0 **/
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inline void resize_local(const int nlocal, const int host_inum,
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const int max_nbors, const int olist_size,
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bool &success) {
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ans->resize(nlocal, success);
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if (_multiple_forms) ans->dev_ans.zero();
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if (olist_size>static_cast<int>(host_olist.numel())) {
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host_olist.clear();
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int new_size=static_cast<int>(static_cast<double>(olist_size)*1.10);
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success=success && (host_olist.alloc(new_size,*ucl_device)==UCL_SUCCESS);
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}
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nbor->resize(nlocal,host_inum,max_nbors,success);
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double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
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if (bytes>_max_bytes)
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_max_bytes=bytes;
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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_base();
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/// Output any timing information
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void output_times();
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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_base() const;
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/// Accumulate timers
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inline void acc_timers() {
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if (device->time_device()) {
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if (nbor_time_avail) {
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nbor->time_nbor.add_to_total();
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nbor->time_nbor.add_to_total();
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nbor_time_avail=false;
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}
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time_nbor1.add_to_total();
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time_ellipsoid.add_to_total();
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if (_multiple_forms) {
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time_nbor2.add_to_total();
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time_ellipsoid2.add_to_total();
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if (_ellipsoid_sphere) {
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time_nbor3.add_to_total();
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time_ellipsoid3.add_to_total();
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}
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time_lj.add_to_total();
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}
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atom->acc_timers();
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ans->acc_timers();
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}
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}
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/// Zero timers
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inline void zero_timers() {
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nbor_time_avail=false;
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time_nbor1.zero();
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time_ellipsoid.zero();
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if (_multiple_forms) {
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time_nbor2.zero();
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time_ellipsoid2.zero();
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if (_ellipsoid_sphere) {
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time_nbor3.zero();
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time_ellipsoid3.zero();
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}
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time_lj.zero();
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}
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atom->zero_timers();
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ans->zero_timers();
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}
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/// Pack neighbors to limit thread divergence for lj-lj and ellipse
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void pack_nbors(const int GX, const int BX, const int start, const int inum,
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const int form_low, const int form_high,
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const bool shared_types, int ntypes);
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/// Copy neighbor list from host
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void reset_nbors(const int nall, const int inum, const int osize, int *ilist,
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int *numj, int *type, int **firstneigh, bool &success);
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/// Build neighbor list on device
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void build_nbor_list(const int inum, const int host_inum,
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const int nall, double **host_x, int *host_type,
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double *sublo, double *subhi, int *tag, int **nspecial,
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int **special, bool &success);
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/// Pair loop with host neighboring
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int* compute(const int f_ago, const int inum_full, 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, double **quat);
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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, int *tag, int **nspecial,
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int **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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double **host_quat);
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/// Build neighbor list on accelerator
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void build_nbor_list(const int inum, const int host_inum, const int nall,
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double **host_x, int *host_type, double *sublo,
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double *subhi, bool &success);
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// -------------------------- DEVICE DATA -------------------------
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/// Device Properties and Atom and Neighbor storage
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PairGPUDevice<numtyp,acctyp> *device;
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/// Geryon device
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UCL_Device *ucl_device;
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/// Device Timers
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UCL_Timer time_nbor1, time_ellipsoid, time_nbor2, time_ellipsoid2, time_lj;
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UCL_Timer time_nbor3, time_ellipsoid3;
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/// Host device load balancer
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PairGPUBalance<numtyp,acctyp> hd_balancer;
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/// LAMMPS pointer for screen output
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FILE *screen;
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// --------------------------- ATOM DATA --------------------------
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/// Atom Data
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PairGPUAtom<numtyp,acctyp> *atom;
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// --------------------------- TYPE DATA --------------------------
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/// cut_form.x = cutsq, cut_form.y = form
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UCL_D_Vec<numtyp2> cut_form;
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// ------------------------ FORCE/ENERGY DATA -----------------------
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PairGPUAns<numtyp,acctyp> *ans;
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// --------------------------- NBOR DATA ----------------------------
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/// Neighbor data
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PairGPUNbor *nbor;
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/// ilist with particles sorted by type
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UCL_H_Vec<int> host_olist;
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/// True if we need to accumulate time for neighboring
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bool nbor_time_avail;
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// ------------------------- DEVICE KERNELS -------------------------
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UCL_Program *nbor_program, *ellipsoid_program, *lj_program;
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UCL_Kernel k_nbor_fast, k_nbor;
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UCL_Kernel k_ellipsoid, k_ellipsoid_sphere, k_sphere_ellipsoid;
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UCL_Kernel k_lj_fast, k_lj;
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inline int block_size() { return _block_size; }
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// --------------------------- TEXTURES -----------------------------
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UCL_Texture pos_tex;
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UCL_Texture q_tex;
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protected:
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bool _compiled, _ellipsoid_sphere;
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int _block_size, _threads_per_atom;
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double _max_bytes, _max_an_bytes;
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double _gpu_overhead, _driver_overhead;
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UCL_D_Vec<int> *_nbor_data;
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// True if we want to use fast GB-sphere or sphere-sphere calculations
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bool _multiple_forms;
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int **_host_form;
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int _last_ellipse, _max_last_ellipse;
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void compile_kernels(UCL_Device &dev, const char *ellipsoid_string,
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const char *lj_string, const bool e_s);
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virtual void loop(const bool _eflag, const bool _vflag) = 0;
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};
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}
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#endif
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