Introduce SimulatorBuilder

[gromacs.git] / src / gromacs / nbnxm / gpu_common.h

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/*! \internal \file
 * \brief Common functions for the different NBNXN GPU implementations.
 *
 * \author Szilard Pall <pall.szilard@gmail.com>
 *
 * \ingroup module_nbnxm
 */

#ifndef GMX_NBNXM_GPU_COMMON_H
#define GMX_NBNXM_GPU_COMMON_H

#include "config.h"

#include <string>

#if GMX_GPU == GMX_GPU_CUDA
#include "cuda/nbnxm_cuda_types.h"
#endif

#if GMX_GPU == GMX_GPU_OPENCL
#include "opencl/nbnxm_ocl_types.h"
#endif

#include "gromacs/gpu_utils/gpu_utils.h"
#include "gromacs/listed_forces/gpubonded.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/force_flags.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/timing/gpu_timing.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/stringutil.h"

#include "gpu_common_utils.h"
#include "nbnxm_gpu.h"

namespace gmx
{
class GpuBonded;
}

namespace Nbnxm
{

/*! \brief Check that atom locality values are valid for the GPU module.
 *
 *  In the GPU module atom locality "all" is not supported, the local and
 *  non-local ranges are treated separately.
 *
 *  \param[in] atomLocality atom locality specifier
 */
static inline void
validateGpuAtomLocality(const AtomLocality atomLocality)
{
    std::string str = gmx::formatString("Invalid atom locality passed (%d); valid here is only "
                                        "local (%d) or nonlocal (%d)",
                                        static_cast<int>(atomLocality),
                                        static_cast<int>(AtomLocality::Local),
                                        static_cast<int>(AtomLocality::NonLocal));

    GMX_ASSERT(atomLocality == AtomLocality::Local || atomLocality == AtomLocality::NonLocal, str.c_str());
}

/*! \brief Convert atom locality to interaction locality.
 *
 *  In the current implementation the this is straightforward conversion:
 *  local to local, non-local to non-local.
 *
 *  \param[in] atomLocality Atom locality specifier
 *  \returns                Interaction locality corresponding to the atom locality passed.
 */
static inline InteractionLocality
gpuAtomToInteractionLocality(const AtomLocality atomLocality)
{
    validateGpuAtomLocality(atomLocality);

    /* determine interaction locality from atom locality */
    if (atomLocality == AtomLocality::Local)
    {
        return InteractionLocality::Local;
    }
    else if (atomLocality == AtomLocality::NonLocal)
    {
        return InteractionLocality::NonLocal;
    }
    else
    {
        gmx_incons("Wrong locality");
    }
}


void
setupGpuShortRangeWork(gmx_nbnxn_gpu_t                  *nb,
                       const gmx::GpuBonded             *gpuBonded,
                       const Nbnxm::InteractionLocality  iLocality)
{
    GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");

    // There is short-range work if the pair list for the provided
    // interaction locality contains entries or if there is any
    // bonded work (as this is not split into local/nonlocal).
    nb->haveWork[iLocality] =
        ((nb->plist[iLocality]->nsci != 0) ||
         (gpuBonded != nullptr && gpuBonded->haveInteractions()));
}

/*! \brief Returns true if there is GPU short-range work for the given interaction locality.
 *
 * Note that as, unlike nonbonded tasks, bonded tasks are not split into local/nonlocal,
 * and therefore if there are GPU offloaded bonded interactions, this function will return
 * true for all interaction localities.
 *
 * \param[inout]  nb        Pointer to the nonbonded GPU data structure
 * \param[in]     iLocality Interaction locality identifier
 */
static bool
haveGpuShortRangeWork(const gmx_nbnxn_gpu_t            &nb,
                      const Nbnxm::InteractionLocality  iLocality)
{
    return nb.haveWork[iLocality];
}

bool
haveGpuShortRangeWork(const gmx_nbnxn_gpu_t     *nb,
                      const Nbnxm::AtomLocality  aLocality)
{
    GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");

    return haveGpuShortRangeWork(*nb, gpuAtomToInteractionLocality(aLocality));
}



/*! \brief Calculate atom range and return start index and length.
 *
 * \param[in] atomData Atom descriptor data structure
 * \param[in] atomLocality Atom locality specifier
 * \param[out] atomRangeBegin Starting index of the atom range in the atom data array.
 * \param[out] atomRangeLen Atom range length in the atom data array.
 */
template <typename AtomDataT>
static inline void
getGpuAtomRange(const AtomDataT    *atomData,
                const AtomLocality  atomLocality,
                int                *atomRangeBegin,
                int                *atomRangeLen)
{
    assert(atomData);
    validateGpuAtomLocality(atomLocality);

    /* calculate the atom data index range based on locality */
    if (atomLocality == AtomLocality::Local)
    {
        *atomRangeBegin  = 0;
        *atomRangeLen    = atomData->natoms_local;
    }
    else
    {
        *atomRangeBegin  = atomData->natoms_local;
        *atomRangeLen    = atomData->natoms - atomData->natoms_local;
    }
}


/*! \brief Count pruning kernel time if either kernel has been triggered
 *
 *  We do the accounting for either of the two pruning kernel flavors:
 *   - 1st pass prune: ran during the current step (prior to the force kernel);
 *   - rolling prune:  ran at the end of the previous step (prior to the current step H2D xq);
 *
 * Note that the resetting of cu_timers_t::didPrune and cu_timers_t::didRollingPrune should happen
 * after calling this function.
 *
 * \param[in] timers   structs with GPU timer objects
 * \param[inout] timings  GPU task timing data
 * \param[in] iloc        interaction locality
 */
template <typename GpuTimers>
static void countPruneKernelTime(GpuTimers                 *timers,
                                 gmx_wallclock_gpu_nbnxn_t *timings,
                                 const InteractionLocality  iloc)
{
    gpu_timers_t::Interaction &iTimers = timers->interaction[iloc];

    // We might have not done any pruning (e.g. if we skipped with empty domains).
    if (!iTimers.didPrune &&
        !iTimers.didRollingPrune)
    {
        return;
    }

    if (iTimers.didPrune)
    {
        timings->pruneTime.c++;
        timings->pruneTime.t += iTimers.prune_k.getLastRangeTime();
    }

    if (iTimers.didRollingPrune)
    {
        timings->dynamicPruneTime.c++;
        timings->dynamicPruneTime.t += iTimers.rollingPrune_k.getLastRangeTime();
    }
}

/*! \brief Reduce data staged internally in the nbnxn module.
 *
 * Shift forces and electrostatic/LJ energies copied from the GPU into
 * a module-internal staging area are immediately reduced (CPU-side buffers passed)
 * after having waited for the transfers' completion.
 *
 * Note that this function should always be called after the transfers into the
 * staging buffers has completed.
 *
 * \tparam     StagingData    Type of staging data
 * \param[in]  nbst           Nonbonded staging data
 * \param[in]  iLocality      Interaction locality specifier
 * \param[in]  reduceEnergies True if energy reduction should be done
 * \param[in]  reduceFshift   True if shift force reduction should be done
 * \param[out] e_lj           Variable to accumulate LJ energy into
 * \param[out] e_el           Variable to accumulate electrostatic energy into
 * \param[out] fshift         Pointer to the array of shift forces to accumulate into
 */
template <typename StagingData>
static inline void
gpu_reduce_staged_outputs(const StagingData         &nbst,
                          const InteractionLocality  iLocality,
                          const bool                 reduceEnergies,
                          const bool                 reduceFshift,
                          real                      *e_lj,
                          real                      *e_el,
                          rvec                      *fshift)
{
    /* add up energies and shift forces (only once at local F wait) */
    if (iLocality == InteractionLocality::Local)
    {
        if (reduceEnergies)
        {
            *e_lj += *nbst.e_lj;
            *e_el += *nbst.e_el;
        }

        if (reduceFshift)
        {
            for (int i = 0; i < SHIFTS; i++)
            {
                rvec_inc(fshift[i], nbst.fshift[i]);
            }
        }
    }
}

/*! \brief Do the per-step timing accounting of the nonbonded tasks.
 *
 *  Does timing accumulation and call-count increments for the nonbonded kernels.
 *  Note that this function should be called after the current step's nonbonded
 *  nonbonded tasks have completed with the exception of the rolling pruning kernels
 *  that are accounted for during the following step.
 *
 * NOTE: if timing with multiple GPUs (streams) becomes possible, the
 *      counters could end up being inconsistent due to not being incremented
 *      on some of the node when this is skipped on empty local domains!
 *
 * \tparam     GpuTimers         GPU timers type
 * \tparam     GpuPairlist       Pair list type
 * \param[out] timings           Pointer to the NB GPU timings data
 * \param[in]  timers            Pointer to GPU timers data
 * \param[in]  plist             Pointer to the pair list data
 * \param[in]  atomLocality      Atom locality specifier
 * \param[in]  didEnergyKernels  True if energy kernels have been called in the current step
 * \param[in]  doTiming          True if timing is enabled.
 *
 */
template <typename GpuTimers, typename GpuPairlist>
static inline void
gpu_accumulate_timings(gmx_wallclock_gpu_nbnxn_t *timings,
                       GpuTimers                 *timers,
                       const GpuPairlist         *plist,
                       AtomLocality               atomLocality,
                       bool                       didEnergyKernels,
                       bool                       doTiming)
{
    /* timing data accumulation */
    if (!doTiming)
    {
        return;
    }

    /* determine interaction locality from atom locality */
    const InteractionLocality iLocality = gpuAtomToInteractionLocality(atomLocality);

    /* only increase counter once (at local F wait) */
    if (iLocality == InteractionLocality::Local)
    {
        timings->nb_c++;
        timings->ktime[plist->haveFreshList ? 1 : 0][didEnergyKernels ? 1 : 0].c += 1;
    }

    /* kernel timings */
    timings->ktime[plist->haveFreshList ? 1 : 0][didEnergyKernels ? 1 : 0].t +=
        timers->interaction[iLocality].nb_k.getLastRangeTime();

    /* X/q H2D and F D2H timings */
    timings->nb_h2d_t += timers->xf[atomLocality].nb_h2d.getLastRangeTime();
    timings->nb_d2h_t += timers->xf[atomLocality].nb_d2h.getLastRangeTime();

    /* Count the pruning kernel times for both cases:1st pass (at search step)
       and rolling pruning (if called at the previous step).
       We do the accounting here as this is the only sync point where we
       know (without checking or additional sync-ing) that prune tasks in
       in the current stream have completed (having just blocking-waited
       for the force D2H). */
    countPruneKernelTime(timers, timings, iLocality);

    /* only count atdat and pair-list H2D at pair-search step */
    if (timers->interaction[iLocality].didPairlistH2D)
    {
        /* atdat transfer timing (add only once, at local F wait) */
        if (atomLocality == AtomLocality::Local)
        {
            timings->pl_h2d_c++;
            timings->pl_h2d_t += timers->atdat.getLastRangeTime();
        }

        timings->pl_h2d_t += timers->interaction[iLocality].pl_h2d.getLastRangeTime();

        /* Clear the timing flag for the next step */
        timers->interaction[iLocality].didPairlistH2D = false;
    }
}

//TODO: move into shared source file with gmx_compile_cpp_as_cuda
//NOLINTNEXTLINE(misc-definitions-in-headers)
bool gpu_try_finish_task(gmx_nbnxn_gpu_t    *nb,
                         const int           flags,
                         const AtomLocality  aloc,
                         real               *e_lj,
                         real               *e_el,
                         rvec               *fshift,
                         GpuTaskCompletion   completionKind)
{
    GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");

    /* determine interaction locality from atom locality */
    const InteractionLocality iLocality = gpuAtomToInteractionLocality(aloc);

    //  We skip when during the non-local phase there was actually no work to do.
    //  This is consistent with nbnxn_gpu_launch_kernel but it also considers possible
    //  bonded GPU work.
    if ((iLocality == InteractionLocality::Local) || haveGpuShortRangeWork(*nb, iLocality))
    {
        // Query the state of the GPU stream and return early if we're not done
        if (completionKind == GpuTaskCompletion::Check)
        {
            if (!haveStreamTasksCompleted(nb->stream[iLocality]))
            {
                // Early return to skip the steps below that we have to do only
                // after the NB task completed
                return false;
            }
        }
        else
        {
            gpuStreamSynchronize(nb->stream[iLocality]);
        }

        bool calcEner   = (flags & GMX_FORCE_ENERGY) != 0;
        bool calcFshift = (flags & GMX_FORCE_VIRIAL) != 0;

        gpu_accumulate_timings(nb->timings, nb->timers, nb->plist[iLocality], aloc, calcEner,
                               nb->bDoTime != 0);

        gpu_reduce_staged_outputs(nb->nbst, iLocality, calcEner, calcFshift, e_lj, e_el, fshift);
    }

    /* Always reset both pruning flags (doesn't hurt doing it even when timing is off). */
    nb->timers->interaction[iLocality].didPrune = nb->timers->interaction[iLocality].didRollingPrune = false;

    /* Turn off initial list pruning (doesn't hurt if this is not pair-search step). */
    nb->plist[iLocality]->haveFreshList = false;

    return true;
}

/*! \brief
 * Wait for the asynchronously launched nonbonded tasks and data
 * transfers to finish.
 *
 * Also does timing accounting and reduction of the internal staging buffers.
 * As this is called at the end of the step, it also resets the pair list and
 * pruning flags.
 *
 * \param[in] nb The nonbonded data GPU structure
 * \param[in] flags Force flags
 * \param[in] aloc Atom locality identifier
 * \param[out] e_lj Pointer to the LJ energy output to accumulate into
 * \param[out] e_el Pointer to the electrostatics energy output to accumulate into
 * \param[out] fshift Pointer to the shift force buffer to accumulate into
 */
//NOLINTNEXTLINE(misc-definitions-in-headers) TODO: move into source file
void gpu_wait_finish_task(gmx_nbnxn_gpu_t *nb,
                          int              flags,
                          AtomLocality     aloc,
                          real            *e_lj,
                          real            *e_el,
                          rvec            *fshift)
{
    gpu_try_finish_task(nb, flags, aloc, e_lj, e_el, fshift,
                        GpuTaskCompletion::Wait);
}

} // namespace Nbnxm

#endif