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[gromacs.git] / src / gromacs / nbnxm / opencl / nbnxm_ocl_types.h

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/*! \internal \file
 *  \brief
 *  Data types used internally in the nbnxm_ocl module.
 *
 *  \author Anca Hamuraru <anca@streamcomputing.eu>
 *  \author Szilárd Páll <pszilard@kth.se>
 *  \ingroup module_nbnxm
 */

#ifndef GMX_NBNXM_NBNXM_OPENCL_TYPES_H
#define GMX_NBNXM_NBNXM_OPENCL_TYPES_H

#include "gromacs/gpu_utils/devicebuffer.h"
#include "gromacs/gpu_utils/gmxopencl.h"
#include "gromacs/gpu_utils/gputraits_ocl.h"
#include "gromacs/gpu_utils/oclutils.h"
#include "gromacs/mdtypes/interaction_const.h"
#include "gromacs/nbnxm/gpu_types_common.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/nbnxm/pairlist.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/real.h"

#include "nbnxm_ocl_consts.h"

/* kernel does #include "gromacs/math/utilities.h" */
/* Move the actual useful stuff here: */

//! Define 1/sqrt(pi)
#define M_FLOAT_1_SQRTPI 0.564189583547756f

/*! @} */
/*! \brief Constants for platform-dependent defaults for the prune kernel's j4 processing concurrency.
 *
 *  Initialized using macros that can be overridden at compile-time (using #GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY).
 */
/*! @{ */
const int c_oclPruneKernelJ4ConcurrencyDEFAULT = GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY_DEFAULT;
/*! @} */

/*! \brief Returns the j4 processing concurrency parameter for the vendor \p vendorId
 *  \param vendorId takes values from #ocl_vendor_id_t.
 */
static inline int getOclPruneKernelJ4Concurrency(int vendorId)
{
    switch (vendorId)
    {
        default: return c_oclPruneKernelJ4ConcurrencyDEFAULT;
    }
}


/*! \brief Electrostatic OpenCL kernel flavors.
 *
 *  Types of electrostatics implementations available in the OpenCL non-bonded
 *  force kernels. These represent both the electrostatics types implemented
 *  by the kernels (cut-off, RF, and Ewald - a subset of what's defined in
 *  enums.h) as well as encode implementation details analytical/tabulated
 *  and single or twin cut-off (for Ewald kernels).
 *  Note that the cut-off and RF kernels have only analytical flavor and unlike
 *  in the CPU kernels, the tabulated kernels are ATM Ewald-only.
 *
 *  The row-order of pointers to different electrostatic kernels defined in
 *  nbnxn_cuda.cu by the nb_*_kfunc_ptr function pointer table
 *  should match the order of enumerated types below.
 */
enum eelOcl
{
    eelOclCUT,
    eelOclRF,
    eelOclEWALD_TAB,
    eelOclEWALD_TAB_TWIN,
    eelOclEWALD_ANA,
    eelOclEWALD_ANA_TWIN,
    eelOclNR
};

/*! \brief VdW OpenCL kernel flavors.
 *
 * The enumerates values correspond to the LJ implementations in the OpenCL non-bonded
 * kernels.
 *
 * The column-order of pointers to different electrostatic kernels defined in
 * nbnxn_cuda.cu by the nb_*_kfunc_ptr function pointer table
 * should match the order of enumerated types below.
 */
enum evdwOcl
{
    evdwOclCUT,
    evdwOclCUTCOMBGEOM,
    evdwOclCUTCOMBLB,
    evdwOclFSWITCH,
    evdwOclPSWITCH,
    evdwOclEWALDGEOM,
    evdwOclEWALDLB,
    evdwOclNR
};

/*! \brief Pruning kernel flavors.
 *
 * The values correspond to the first call of the pruning post-list generation
 * and the rolling pruning, respectively.
 */
enum ePruneKind
{
    epruneFirst,
    epruneRolling,
    ePruneNR
};

/*! \internal
 * \brief Staging area for temporary data downloaded from the GPU.
 *
 *  The energies/shift forces get downloaded here first, before getting added
 *  to the CPU-side aggregate values.
 */
typedef struct cl_nb_staging
{
    float* e_lj;        /**< LJ energy                       */
    float* e_el;        /**< electrostatic energy            */
    float (*fshift)[3]; /**< float3 buffer with shift forces */
} cl_nb_staging_t;

/*! \internal
 * \brief Nonbonded atom data - both inputs and outputs.
 */
typedef struct cl_atomdata
{
    int natoms;       /**< number of atoms                              */
    int natoms_local; /**< number of local atoms                        */
    int nalloc;       /**< allocation size for the atom data (xq, f)    */

    cl_mem xq; /**< float4 buffer with atom coordinates + charges, size natoms */

    cl_mem f;           /**< float3 buffer with force output array, size natoms         */
    size_t f_elem_size; /**< Size in bytes for one element of f buffer      */

    cl_mem e_lj; /**< LJ energy output, size 1                       */
    cl_mem e_el; /**< Electrostatics energy input, size 1            */

    cl_mem fshift;           /**< float3 buffer with shift forces                */
    size_t fshift_elem_size; /**< Size in bytes for one element of fshift buffer */

    int    ntypes;     /**< number of atom types                           */
    cl_mem atom_types; /**< int buffer with atom type indices, size natoms */
    cl_mem lj_comb;    /**< float2 buffer with sqrt(c6),sqrt(c12), size natoms */

    cl_mem shift_vec;           /**< float3 buffer with shifts values               */
    size_t shift_vec_elem_size; /**< Size in bytes for one element of shift_vec buffer */

    cl_bool bShiftVecUploaded; /**< true if the shift vector has been uploaded  */
} cl_atomdata_t;

/*! \internal
 * \brief Parameters required for the OpenCL nonbonded calculations.
 */
typedef struct cl_nbparam
{

    int eeltype; /**< type of electrostatics, takes values from #eelOcl */
    int vdwtype; /**< type of VdW impl., takes values from #evdwOcl     */

    float epsfac;      /**< charge multiplication factor                      */
    float c_rf;        /**< Reaction-field/plain cutoff electrostatics const. */
    float two_k_rf;    /**< Reaction-field electrostatics constant            */
    float ewald_beta;  /**< Ewald/PME parameter                               */
    float sh_ewald;    /**< Ewald/PME correction term substracted from the direct-space potential */
    float sh_lj_ewald; /**< LJ-Ewald/PME correction term added to the correction potential        */
    float ewaldcoeff_lj; /**< LJ-Ewald/PME coefficient                          */

    float rcoulomb_sq; /**< Coulomb cut-off squared                           */

    float rvdw_sq;           /**< VdW cut-off squared                               */
    float rvdw_switch;       /**< VdW switched cut-off                              */
    float rlistOuter_sq;     /**< Full, outer pair-list cut-off squared             */
    float rlistInner_sq;     /**< Inner, dynamic pruned pair-list cut-off squared   */
    bool  useDynamicPruning; /**< True if we use dynamic pair-list pruning          */

    shift_consts_t  dispersion_shift; /**< VdW shift dispersion constants           */
    shift_consts_t  repulsion_shift;  /**< VdW shift repulsion constants            */
    switch_consts_t vdw_switch;       /**< VdW switch constants                     */

    /* LJ non-bonded parameters - accessed through texture memory */
    cl_mem nbfp_climg2d; /**< nonbonded parameter table with C6/C12 pairs per atom type-pair, 2*ntype^2 elements */
    cl_mem nbfp_comb_climg2d; /**< nonbonded parameter table per atom type, 2*ntype elements */

    /* Ewald Coulomb force table data - accessed through texture memory */
    float  coulomb_tab_scale;   /**< table scale/spacing                        */
    cl_mem coulomb_tab_climg2d; /**< pointer to the table in the device memory  */
} cl_nbparam_t;

/*! \internal
 * \brief Data structure shared between the OpenCL device code and OpenCL host code
 *
 * Must not contain OpenCL objects (buffers)
 * TODO: review, improve */
typedef struct cl_nbparam_params
{

    int eeltype; /**< type of electrostatics, takes values from #eelCu */
    int vdwtype; /**< type of VdW impl., takes values from #evdwCu     */

    float epsfac;      /**< charge multiplication factor                      */
    float c_rf;        /**< Reaction-field/plain cutoff electrostatics const. */
    float two_k_rf;    /**< Reaction-field electrostatics constant            */
    float ewald_beta;  /**< Ewald/PME parameter                               */
    float sh_ewald;    /**< Ewald/PME correction term substracted from the direct-space potential */
    float sh_lj_ewald; /**< LJ-Ewald/PME correction term added to the correction potential        */
    float ewaldcoeff_lj; /**< LJ-Ewald/PME coefficient                          */

    float rcoulomb_sq; /**< Coulomb cut-off squared                           */

    float rvdw_sq;       /**< VdW cut-off squared                               */
    float rvdw_switch;   /**< VdW switched cut-off                              */
    float rlistOuter_sq; /**< Full, outer pair-list cut-off squared             */
    float rlistInner_sq; /**< Inner, dynamic pruned pair-list cut-off squared   */

    shift_consts_t  dispersion_shift; /**< VdW shift dispersion constants           */
    shift_consts_t  repulsion_shift;  /**< VdW shift repulsion constants            */
    switch_consts_t vdw_switch;       /**< VdW switch constants                     */

    /* Ewald Coulomb force table data - accessed through texture memory */
    float coulomb_tab_scale; /**< table scale/spacing                        */
} cl_nbparam_params_t;


/*! \internal
 * \brief Pair list data.
 */
using cl_plist_t = Nbnxm::gpu_plist;

/** \internal
 * \brief Typedef of actual timer type.
 */
typedef struct Nbnxm::gpu_timers_t cl_timers_t;

/*! \internal
 * \brief Main data structure for OpenCL nonbonded force calculations.
 */
struct gmx_nbnxn_ocl_t
{
    const gmx_device_info_t*          dev_info;    /**< OpenCL device information    */
    struct gmx_device_runtime_data_t* dev_rundata; /**< OpenCL runtime data (context, kernels) */

    /**< Pointers to non-bonded kernel functions
     * organized similar with nb_kfunc_xxx arrays in nbnxn_ocl.cpp */
    ///@{
    cl_kernel kernel_noener_noprune_ptr[eelOclNR][evdwOclNR];
    cl_kernel kernel_ener_noprune_ptr[eelOclNR][evdwOclNR];
    cl_kernel kernel_noener_prune_ptr[eelOclNR][evdwOclNR];
    cl_kernel kernel_ener_prune_ptr[eelOclNR][evdwOclNR];
    ///@}
    cl_kernel kernel_pruneonly[ePruneNR]; /**< prune kernels, ePruneKind defined the kernel kinds */

    bool bPrefetchLjParam; /**< true if prefetching fg i-atom LJ parameters should be used in the kernels */

    /**< auxiliary kernels implementing memset-like functions */
    ///@{
    cl_kernel kernel_memset_f;
    cl_kernel kernel_memset_f2;
    cl_kernel kernel_memset_f3;
    cl_kernel kernel_zero_e_fshift;
    ///@}

    cl_bool bUseTwoStreams; /**< true if doing both local/non-local NB work on GPU          */
    cl_bool bNonLocalStreamActive; /**< true indicates that the nonlocal_done event was enqueued */

    cl_atomdata_t* atdat;   /**< atom data                                                  */
    cl_nbparam_t*  nbparam; /**< parameters required for the non-bonded calc.               */
    gmx::EnumerationArray<Nbnxm::InteractionLocality, cl_plist_t*> plist; /**< pair-list data structures (local and non-local)            */
    cl_nb_staging_t nbst; /**< staging area where fshift/energies get downloaded          */

    gmx::EnumerationArray<Nbnxm::InteractionLocality, cl_command_queue> stream; /**< local and non-local GPU queues                             */

    /** events used for synchronization */
    cl_event nonlocal_done;               /**< event triggered when the non-local non-bonded kernel
                                             is done (and the local transfer can proceed) */
    cl_event misc_ops_and_local_H2D_done; /**< event triggered when the tasks issued in
                                             the local stream that need to precede the
                                             non-local force calculations are done
                                             (e.g. f buffer 0-ing, local x/q H2D) */

    //! True if there has been local/nonlocal GPU work, either bonded or nonbonded, scheduled
    //  to be executed in the current domain. As long as bonded work is not split up into
    //  local/nonlocal, if there is bonded GPU work, both flags will be true.
    gmx::EnumerationArray<Nbnxm::InteractionLocality, bool> haveWork;


    cl_bool      bDoTime; /**< True if event-based timing is enabled.                     */
    cl_timers_t* timers;  /**< OpenCL event-based timers.                                 */
    struct gmx_wallclock_gpu_nbnxn_t* timings; /**< Timing data. TODO: deprecate this and query timers for accumulated data instead */
};

#endif /* NBNXN_OPENCL_TYPES_H */