forked from lijiext/lammps
197 lines
6.2 KiB
C++
197 lines
6.2 KiB
C++
/***************************************************************************
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pppm.h
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-------------------
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W. Michael Brown (ORNL)
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Class for PPPM acceleration
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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_PPPM_H
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#define LAL_PPPM_H
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#include "mpi.h"
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#include "lal_device.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> class Device;
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template <class numtyp, class acctyp, class grdtyp, class grdtyp4>
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class PPPM {
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public:
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PPPM();
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virtual ~PPPM();
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/// Clear any previous data and set up for a new LAMMPS run
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/** Success will be:
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* - 0 if successfull
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* - -1 if fix gpu not found
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* - -2 if GPU could not be 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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grdtyp * init(const int nlocal, const int nall, FILE *screen, const int order,
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const int nxlo_out, const int nylo_out, const int nzlo_out,
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const int nxhi_out, const int nyhi_out, const int nzhi_out,
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grdtyp **rho_coeff, grdtyp **vd_brick,
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const double slab_volfactor, const int nx_pppm,
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const int ny_pppm, const int nz_pppm, int &success);
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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 inum, const int nall, bool &success) {
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if (atom->resize(nall, success)) {
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pos_tex.bind_float(atom->dev_x,4);
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q_tex.bind_float(atom->dev_q,1);
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}
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ans->resize(inum,success);
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}
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/// Check if there is enough storage for local atoms and realloc if not
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inline void resize_local(const int inum, bool &success) {
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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(const double cpu_time);
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/// Returns memory usage on device per atom
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int bytes_per_atom() 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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/// Accumulate timers
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inline void acc_timers() {
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if (device->time_device()) {
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ans->acc_timers();
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time_in.add_to_total();
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time_out.add_to_total();
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time_map.add_to_total();
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time_rho.add_to_total();
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time_interp.add_to_total();
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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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atom->zero_timers();
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ans->zero_timers();
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time_in.zero();
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time_out.zero();
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time_map.zero();
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time_rho.zero();
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time_interp.zero();
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}
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/// Precomputations for charge assignment that can be done 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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double delxinv=_nx_pppm/prd[0];
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double delyinv=_ny_pppm/prd[1];
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double delzinv=_nz_pppm/(prd[2]*_slab_volfactor);
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_precompute(ago,nlocal,nall,host_x,host_type,success,charge,boxlo,delxinv,
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delyinv,delzinv);
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}
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/// Returns non-zero if out of bounds atoms
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int spread(const int ago, const int nlocal, const int nall, double **host_x,
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int *host_type, bool &success, double *charge, double *boxlo,
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const double delxinv, const double delyinv, const double delzinv);
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void interp(const grdtyp qqrd2e_scale);
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// -------------------------- DEVICE DATA -------------------------
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/// Device Properties and Atom and Neighbor storage
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Device<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_in, time_out, time_map, time_rho, time_interp;
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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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Atom<numtyp,acctyp> *atom;
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// --------------------------- GRID DATA --------------------------
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UCL_H_Vec<grdtyp> h_brick, h_vd_brick;
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UCL_D_Vec<grdtyp> d_brick;
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// Count of number of atoms assigned to each grid point
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UCL_D_Vec<int> d_brick_counts;
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// Atoms assigned to each grid point
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UCL_D_Vec<grdtyp4> d_brick_atoms;
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// Error checking for out of bounds atoms
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UCL_D_Vec<int> d_error_flag;
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UCL_H_Vec<int> h_error_flag;
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// Number of grid points in brick (including ghost)
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int _npts_x, _npts_y, _npts_z, _npts_yx;
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// Number of local grid points in brick
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int _nlocal_x, _nlocal_y, _nlocal_z, _nlocal_yx, _atom_stride;
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// -------------------------- SPLINE DATA -------------------------
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UCL_D_Vec<grdtyp> d_rho_coeff;
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int _order, _nlower, _nupper, _order_m_1, _order2;
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int _nxlo_out, _nylo_out, _nzlo_out, _nxhi_out, _nyhi_out, _nzhi_out;
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// ------------------------ FORCE/ENERGY DATA -----------------------
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Answer<numtyp,acctyp> *ans;
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// ------------------------- DEVICE KERNELS -------------------------
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UCL_Program *pppm_program;
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UCL_Kernel k_particle_map, k_make_rho, k_interp;
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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 _allocated, _compiled, _precompute_done;
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int _block_size, _block_pencils, _pencil_size, _max_brick_atoms, _max_atoms;
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double _max_bytes, _max_an_bytes;
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double _cpu_idle_time;
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grdtyp _brick_x, _brick_y, _brick_z, _delxinv, _delyinv, _delzinv;
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double _slab_volfactor;
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int _nx_pppm, _ny_pppm, _nz_pppm;
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void compile_kernels(UCL_Device &dev);
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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, const double delxinv,
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const double delyinv, const double delzinv);
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};
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}
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#endif
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