forked from lijiext/lammps
350 lines
14 KiB
C++
350 lines
14 KiB
C++
/***************************************************************************
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device.h
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-------------------
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W. Michael Brown (ORNL)
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Class for management of the device where the computations are performed
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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
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***************************************************************************/
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#ifndef LAL_DEVICE_H
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#define LAL_DEVICE_H
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#include "lal_atom.h"
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#include "lal_answer.h"
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#include "lal_neighbor.h"
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#include "lal_pppm.h"
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#include "mpi.h"
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#include <sstream>
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#include <cstdio>
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#include <string>
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#include <queue>
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namespace LAMMPS_AL {
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template <class numtyp, class acctyp,
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class grdtyp, class grdtyp4> class PPPM;
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template <class numtyp, class acctyp>
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class Device {
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public:
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Device();
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~Device();
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/// Initialize the device for use by this process
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/** Sets up a per-device MPI communicator for load balancing and initializes
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* the device (>=first_gpu and <=last_gpu) that this proc will be using
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* Returns:
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* - 0 if successfull
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* - -2 if GPU not found
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* - -4 if GPU library not compiled for GPU
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* - -6 if GPU could not be initialized for use
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* - -7 if accelerator sharing is not currently allowed on system
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* - -11 if vendor_string has the wrong number of parameters **/
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int init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
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const int last_gpu, const int gpu_mode,
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const double particle_split, const int nthreads,
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const int t_per_atom, const double cell_size,
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char *vendor_string, const int block_pair);
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/// Initialize the device for Atom storage
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/** \param charge True if charges need to be stored
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* \param rot True if quaternions need to be stored
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* \param nlocal Total number of local particles to allocate memory for
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* \param nall Total number of local+ghost particles
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* \param maxspecial Maximum mumber of special bonded atoms per atom
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* \param vel True if velocities need to be stored
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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(Answer<numtyp,acctyp> &ans, const bool charge, const bool rot,
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const int nlocal, const int nall, const int maxspecial,
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const bool vel=false);
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/// Initialize the device for Atom storage only
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/** \param nlocal Total number of local particles to allocate memory for
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* \param nall Total number of local+ghost particles
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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(Answer<numtyp,acctyp> &ans, const int nlocal, const int nall);
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/// Initialize the neighbor list storage
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/** \param charge True if charges need to be stored
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* \param rot True if quaternions need to be stored
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* \param nlocal Total number of local particles to allocate memory for
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* \param host_nlocal Initial number of host particles to allocate memory for
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* \param nall Total number of local+ghost particles
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* \param maxspecial Maximum mumber of special bonded atoms per atom
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* \param gpu_host 0 if host will not perform force calculations,
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* 1 if gpu_nbor is true, and host needs a half nbor list,
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* 2 if gpu_nbor is true, and host needs a full nbor list
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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 pre_cut True if cutoff test will be performed in separate kernel
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* than the force kernel
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* \param threads_per_atom value to be used by the neighbor list only
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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_nbor(Neighbor *nbor, const int nlocal,
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const int host_nlocal, const int nall,
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const int maxspecial, const int gpu_host,
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const int max_nbors, const double cell_size,
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const bool pre_cut, const int threads_per_atom);
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/// Output a message for pair_style acceleration with device stats
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void init_message(FILE *screen, const char *name,
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const int first_gpu, const int last_gpu);
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/// Perform charge assignment asynchronously for PPPM
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void set_single_precompute(PPPM<numtyp,acctyp,
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float,_lgpu_float4> *pppm);
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/// Perform charge assignment asynchronously for PPPM
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void set_double_precompute(PPPM<numtyp,acctyp,
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double,_lgpu_double4> *pppm);
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/// Esimate the overhead from GPU calls from multiple procs
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/** \param kernel_calls Number of kernel calls/timestep for timing estimated
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* overhead
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* \param gpu_overhead Estimated gpu overhead per timestep (sec)
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* \param driver_overhead Estimated overhead from driver per timestep (s) **/
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void estimate_gpu_overhead(const int kernel_calls, double &gpu_overhead,
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double &gpu_driver_overhead);
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/// Returns true if double precision is supported on card
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inline bool double_precision() { return gpu->double_precision(); }
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/// Output a message with timing information
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void output_times(UCL_Timer &time_pair, Answer<numtyp,acctyp> &ans,
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Neighbor &nbor, const double avg_split,
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const double max_bytes, const double gpu_overhead,
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const double driver_overhead,
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const int threads_per_atom, FILE *screen);
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/// Output a message with timing information
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void output_kspace_times(UCL_Timer &time_in, UCL_Timer &time_out,
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UCL_Timer & time_map, UCL_Timer & time_rho,
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UCL_Timer &time_interp,
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Answer<numtyp,acctyp> &ans,
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const double max_bytes, const double cpu_time,
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const double cpu_idle_time, FILE *screen);
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/// Clear all memory on host and device associated with atom and nbor data
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void clear();
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/// Clear all memory on host and device
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void clear_device();
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/// Add an answer object for putting forces, energies, etc from GPU to LAMMPS
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inline void add_ans_object(Answer<numtyp,acctyp> *ans)
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{ ans_queue.push(ans); }
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/// Add "answers" (force,energies,etc.) into LAMMPS structures
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inline double fix_gpu(double **f, double **tor, double *eatom,
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double **vatom, double *virial, double &ecoul) {
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atom.data_unavail();
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if (ans_queue.empty()==false) {
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stop_host_timer();
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double evdw=0.0;
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while (ans_queue.empty()==false) {
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evdw+=ans_queue.front()->get_answers(f,tor,eatom,vatom,virial,ecoul);
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ans_queue.pop();
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}
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return evdw;
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}
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return 0.0;
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}
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/// Start timer on host
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inline void start_host_timer()
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{ _cpu_full=MPI_Wtime(); _host_timer_started=true; }
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/// Stop timer on host
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inline void stop_host_timer() {
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if (_host_timer_started) {
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_cpu_full=MPI_Wtime()-_cpu_full;
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_host_timer_started=false;
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}
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}
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/// Return host time
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inline double host_time() { return _cpu_full; }
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/// Return host memory usage in bytes
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double host_memory_usage() const;
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/// Return the number of procs sharing a device (size of device communicator)
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inline int procs_per_gpu() const { return _procs_per_gpu; }
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/// Return the number of threads per proc
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inline int num_threads() const { return _nthreads; }
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/// My rank within all processes
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inline int world_me() const { return _world_me; }
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/// Total number of processes
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inline int world_size() const { return _world_size; }
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/// MPI Barrier for world
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inline void world_barrier() { MPI_Barrier(_comm_world); }
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/// Return the replica MPI communicator
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inline MPI_Comm & replica() { return _comm_replica; }
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/// My rank within replica communicator
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inline int replica_me() const { return _replica_me; }
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/// Number of procs in replica communicator
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inline int replica_size() const { return _replica_size; }
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/// Return the per-GPU MPI communicator
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inline MPI_Comm & gpu_comm() { return _comm_gpu; }
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/// Return my rank in the device communicator
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inline int gpu_rank() const { return _gpu_rank; }
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/// MPI Barrier for gpu
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inline void gpu_barrier() { MPI_Barrier(_comm_gpu); }
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/// Return the 'mode' for acceleration: GPU_FORCE, GPU_NEIGH or GPU_HYB_NEIGH
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inline int gpu_mode() const { return _gpu_mode; }
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/// Index of first device used by a node
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inline int first_device() const { return _first_device; }
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/// Index of last device used by a node
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inline int last_device() const { return _last_device; }
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/// Particle split defined in fix
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inline double particle_split() const { return _particle_split; }
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/// Return the initialization count for the device
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inline int init_count() const { return _init_count; }
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/// True if device is being timed
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inline bool time_device() const { return _time_device; }
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/// Return the number of threads accessing memory simulatenously
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inline int num_mem_threads() const { return _num_mem_threads; }
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/// Return the number of threads per atom for pair styles
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inline int threads_per_atom() const { return _threads_per_atom; }
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/// Return the number of threads per atom for pair styles using charge
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inline int threads_per_charge() const { return _threads_per_charge; }
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/// Return the min of the pair block size or the device max block size
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inline int pair_block_size() const { return _block_pair; }
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/// Return the maximum number of atom types that can be used with shared mem
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inline int max_shared_types() const { return _max_shared_types; }
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/// Return the maximum order for PPPM splines
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inline int pppm_max_spline() const { return _pppm_max_spline; }
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/// Return the block size for PPPM kernels
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inline int pppm_block() const { return _pppm_block; }
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/// Return the block size for neighbor binning
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inline int block_cell_2d() const { return _block_cell_2d; }
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/// Return the block size for atom mapping for neighbor builds
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inline int block_cell_id() const { return _block_cell_id; }
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/// Return the block size for neighbor build kernel
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inline int block_nbor_build() const { return _block_nbor_build; }
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/// Return the block size for "bio" pair styles
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inline int block_bio_pair() const { return _block_bio_pair; }
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/// Return the block size for "ellipse" pair styles
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inline int block_ellipse() const { return _block_ellipse; }
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/// Return the maximum number of atom types for shared mem with "bio" styles
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inline int max_bio_shared_types() const { return _max_bio_shared_types; }
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/// Architecture gpu code compiled for (returns 0 for OpenCL)
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inline double ptx_arch() const { return _ptx_arch; }
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/// Number of threads executing concurrently on same multiproc
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inline int warp_size() const { return _warp_size; }
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// -------------------- SHARED DEVICE ROUTINES --------------------
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// Perform asynchronous zero of integer array
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void zero(UCL_D_Vec<int> &mem, const int numel) {
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int num_blocks=static_cast<int>(ceil(static_cast<double>(numel)/
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_block_pair));
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k_zero.set_size(num_blocks,_block_pair);
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k_zero.run(&mem,&numel);
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}
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// -------------------------- DEVICE DATA -------------------------
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/// Geryon Device
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UCL_Device *gpu;
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enum{GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH};
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// --------------------------- ATOM DATA --------------------------
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/// Atom Data
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Atom<numtyp,acctyp> atom;
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// --------------------------- NBOR SHARED KERNELS ----------------
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/// Shared kernels for neighbor lists
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NeighborShared _neighbor_shared;
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// ------------------------ LONG RANGE DATA -----------------------
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// Long Range Data
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int _long_range_precompute;
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PPPM<numtyp,acctyp,float,_lgpu_float4> *pppm_single;
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PPPM<numtyp,acctyp,double,_lgpu_double4> *pppm_double;
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/// Precomputations for long range charge assignment (asynchronously)
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inline void precompute(const int ago, const int nlocal, const int nall,
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double **host_x, int *host_type, bool &success,
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double *charge, double *boxlo, double *prd) {
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if (_long_range_precompute==1)
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pppm_single->precompute(ago,nlocal,nall,host_x,host_type,success,charge,
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boxlo,prd);
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else if (_long_range_precompute==2)
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pppm_double->precompute(ago,nlocal,nall,host_x,host_type,success,charge,
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boxlo,prd);
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}
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inline std::string compile_string() { return _ocl_compile_string; }
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private:
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std::queue<Answer<numtyp,acctyp> *> ans_queue;
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int _init_count;
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bool _device_init, _host_timer_started, _time_device;
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MPI_Comm _comm_world, _comm_replica, _comm_gpu;
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int _procs_per_gpu, _gpu_rank, _world_me, _world_size, _replica_me,
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_replica_size;
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int _gpu_mode, _first_device, _last_device, _platform_id, _nthreads;
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double _particle_split;
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double _cpu_full;
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double _ptx_arch;
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double _cell_size; // -1 if the cutoff is used
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int _num_mem_threads, _warp_size, _threads_per_atom, _threads_per_charge;
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int _pppm_max_spline, _pppm_block;
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int _block_pair, _block_ellipse, _max_shared_types;
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int _block_cell_2d, _block_cell_id, _block_nbor_build;
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int _block_bio_pair, _max_bio_shared_types;
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UCL_Program *dev_program;
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UCL_Kernel k_zero, k_info;
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bool _compiled;
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int compile_kernels();
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int _data_in_estimate, _data_out_estimate;
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std::string _ocl_vendor_name, _ocl_vendor_string, _ocl_compile_string;
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int set_ocl_params(char *);
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template <class t>
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inline std::string toa(const t& in) {
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std::ostringstream o;
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o.precision(2);
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o << in;
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return o.str();
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}
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};
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}
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#endif
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