296 lines
12 KiB
C++
296 lines
12 KiB
C++
/***************************************************************************
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base_amoeba.h
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-------------------
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Trung Dac Nguyen (Northwestern)
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Base class for pair styles needing per-particle data for position,
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charge, and type.
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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 : trung.nguyen@northwestern.edu
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***************************************************************************/
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#ifndef LAL_BASE_AMOEBA_H
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#define LAL_BASE_AMOEBA_H
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#include "lal_device.h"
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#include "lal_balance.h"
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#include "mpi.h"
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#if defined(USE_OPENCL)
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#include "geryon/ocl_texture.h"
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#elif defined(USE_CUDART)
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#include "geryon/nvc_texture.h"
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#elif defined(USE_HIP)
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#include "geryon/hip_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 BaseAmoeba {
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public:
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BaseAmoeba();
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virtual ~BaseAmoeba();
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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 k_name name for the kernel for force calculation
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*
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* Returns:
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* - 0 if successful
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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_atomic(const int nlocal, const int nall, const int max_nbors,
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const int maxspecial, const int maxspecial15, const double cell_size,
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const double gpu_split, FILE *screen, const void *pair_program,
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const char *kname_multipole, const char *kname_udirect2b,
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const char *kname_umutual2b, const char *kname_polar,
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const char *kname_short_nbor);
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/// Estimate the overhead for GPU context changes and CPU driver
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void estimate_gpu_overhead(const int add_kernels=0);
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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->x,4);
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q_tex.bind_float(atom->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 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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* \note olist_size=total number of local particles **/
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inline void resize_local(const int inum, const int max_nbors, bool &success) {
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nbor->resize(inum,max_nbors,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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* \note host_inum is 0 if the host is performing neighboring
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* \note nlocal+host_inum=total number local particles
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* \note olist_size=0 **/
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inline void resize_local(const int inum, const int host_inum,
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const int max_nbors, bool &success) {
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nbor->resize(inum,host_inum,max_nbors,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_atomic();
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/// Returns memory usage on device per atom
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int bytes_per_atom_atomic(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_atomic() 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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nbor->acc_timers(screen);
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time_pair.add_to_total();
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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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time_pair.zero();
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atom->zero_timers();
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ans->zero_timers();
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}
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/// Copy neighbor list from host
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int * reset_nbors(const int nall, const int inum, int *ilist, int *numj,
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int **firstneigh, bool &success);
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/// Build neighbor list on device
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int 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, tagint *tag, int **nspecial,
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tagint **special, int *nspecial15, tagint **special15,
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bool &success);
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/// Reallocate per-atom arrays if needed, and build neighbor lists once, if needed
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int** precompute(const int ago, const int inum_full, const int nall,
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double **host_x, int *host_type, int *host_amtype,
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int *host_amgroup, double **host_rpole, double **host_uind,
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double **host_uinp, double *sublo, double *subhi,
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tagint *tag, int **nspecial, tagint **special,
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int *nspecial15, tagint **special15,
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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 *charge, double *boxlo, double *prd);
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/// Compute multipole real-space with device neighboring
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int** compute_multipole_real(const int ago, const int inum_full, const int nall,
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double **host_x, int *host_type, int *host_amtype,
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int *host_amgroup, double **host_rpole, double *sublo, double *subhi,
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tagint *tag, int **nspecial, tagint **special,
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int *nspecial15, tagint **special15,
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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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const double aewald, const double felec, const double off2_mpole, double *charge,
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double *boxlo, double *prd, void **tep_ptr);
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/// Compute the real space part of the permanent field (udirect2b) with device neighboring
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int** compute_udirect2b(const int ago, const int inum_full, const int nall,
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double **host_x, int *host_type, int *host_amtype,
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int *host_amgroup, double **host_rpole,
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double **host_uind, double **host_uinp,
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double *sublo, double *subhi,
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tagint *tag, int **nspecial, tagint **special,
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int *nspecial15, tagint **special15,
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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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const double aewald, const double off2_polar, double *charge,
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double *boxlo, double *prd, void **fieldp_ptr);
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/// Compute the real space part of the induced field (umutual2b) with device neighboring
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int** compute_umutual2b(const int ago, const int inum_full, const int nall,
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double **host_x, int *host_type, int *host_amtype,
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int *host_amgroup, double **host_rpole,
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double **host_uind, double **host_uinp,
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double *sublo, double *subhi,
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tagint *tag, int **nspecial, tagint **special,
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int *nspecial15, tagint **special15,
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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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const double aewald, const double off2_polar, double *charge,
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double *boxlo, double *prd, void **fieldp_ptr);
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/// Compute polar real-space with device neighboring
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int** compute_polar_real(const int ago, const int inum_full, const int nall,
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double **host_x, int *host_type, int *host_amtype,
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int *host_amgroup, double **host_rpole, double **host_uind,
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double **host_uinp, double *sublo, double *subhi,
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tagint *tag, int **nspecial, tagint **special,
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int *nspecial15, tagint **special15,
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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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const double aewald, const double felec, const double off2_polar,
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double *charge, double *boxlo, double *prd, void **tep_ptr);
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/// Compute polar real-space with host neighboring (not active for now)
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void compute_polar_real_host_nbor(const int f_ago, const int inum_full, const int nall,
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double **host_x, int *host_type, int *host_amtype,
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int *host_amgroup, double **host_rpole, double **host_uind,
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double **host_uinp, 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, const double aewald, const double felec,
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const double off2_polar, double *charge, const int nlocal, double *boxlo,
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double *prd, void **tep_ptr);
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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_pair;
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/// Host device load balancer
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Balance<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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Atom<numtyp,acctyp> *atom;
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UCL_Vector<numtyp,numtyp> polar1, polar2, polar3, polar4, polar5;
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/// cast host arrays into a single array for atom->extra
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void cast_extra_data(int* amtype, int* amgroup, double** rpole,
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double** uind, double** uinp);
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/// Per-atom arrays
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UCL_Vector<numtyp,numtyp> _tep, _fieldp;
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int _nmax, _max_tep_size, _max_fieldp_size;
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// ------------------------ FORCE/ENERGY DATA -----------------------
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Answer<numtyp,acctyp> *ans;
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// --------------------------- NBOR DATA ----------------------------
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/// Neighbor data
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Neighbor *nbor;
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/// Device storage for 1-5 special neighbor counts
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UCL_D_Vec<int> dev_nspecial15;
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/// Device storage for special neighbors
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UCL_D_Vec<tagint> dev_special15, dev_special15_t;
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int add_onefive_neighbors();
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UCL_D_Vec<int> dev_short_nbor;
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// ------------------------- DEVICE KERNELS -------------------------
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UCL_Program *pair_program;
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UCL_Kernel k_multipole, k_udirect2b, k_umutual2b, k_polar, k_special15;
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UCL_Kernel k_short_nbor;
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inline int block_size() { return _block_size; }
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inline void set_kernel(const int eflag, const int vflag) {}
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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;
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int _block_size, _block_bio_size, _threads_per_atom;
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int _extra_fields;
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double _max_bytes, _max_an_bytes, _maxspecial, _maxspecial15, _max_nbors;
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double _gpu_overhead, _driver_overhead;
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bool short_nbor_polar_avail;
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UCL_D_Vec<int> *_nbor_data;
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numtyp _aewald,_felec;
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numtyp _off2_hal,_off2_repulse,_off2_dispersion,_off2_mpole,_off2_polar;
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void compile_kernels(UCL_Device &dev, const void *pair_string,
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const char *kname_multipole, const char *kname_udirect2b,
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const char *kname_umutual2b, const char *kname_polar,
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const char *kname_short_nbor);
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virtual int multipole_real(const int eflag, const int vflag) = 0;
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virtual int udirect2b(const int eflag, const int vflag) = 0;
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virtual int umutual2b(const int eflag, const int vflag) = 0;
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virtual int polar_real(const int eflag, const int vflag) = 0;
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};
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}
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#endif
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