Two sets of coefficients for Coulomb FEP PME on GPU

[gromacs.git] / src / gromacs / ewald / pme.h

/*
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 *
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 * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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/*! \libinternal \file
 *
 * \brief This file contains function declarations necessary for
 * computing energies and forces for the PME long-ranged part (Coulomb
 * and LJ).
 *
 * \author Berk Hess <hess@kth.se>
 * \inlibraryapi
 * \ingroup module_ewald
 */

#ifndef GMX_EWALD_PME_H
#define GMX_EWALD_PME_H

#include <string>

#include "gromacs/gpu_utils/devicebuffer_datatype.h"
#include "gromacs/gpu_utils/gpu_macros.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"

struct gmx_hw_info_t;
struct t_commrec;
struct t_inputrec;
struct t_nrnb;
struct PmeGpu;
struct gmx_wallclock_gpu_pme_t;
struct gmx_enerdata_t;
struct gmx_mtop_t;
struct gmx_pme_t;
struct gmx_wallcycle;
struct NumPmeDomains;

class DeviceContext;
class DeviceStream;
enum class GpuTaskCompletion;
class PmeGpuProgram;
class GpuEventSynchronizer;

namespace gmx
{
template<typename>
class ArrayRef;
class ForceWithVirial;
class MDLogger;
enum class PinningPolicy : int;
class StepWorkload;
} // namespace gmx

enum
{
    GMX_SUM_GRID_FORWARD,
    GMX_SUM_GRID_BACKWARD
};

/*! \brief Possible PME codepaths on a rank.
 * \todo: make this enum class with gmx_pme_t C++ refactoring
 */
enum class PmeRunMode
{
    None,  //!< No PME task is done
    CPU,   //!< Whole PME computation is done on CPU
    GPU,   //!< Whole PME computation is done on GPU
    Mixed, //!< Mixed mode: only spread and gather run on GPU; FFT and solving are done on CPU.
};

/*! \brief Return the smallest allowed PME grid size for \p pmeOrder */
int minimalPmeGridSize(int pmeOrder);

//! Return whether the grid of \c pme is identical to \c grid_size.
bool gmx_pme_grid_matches(const gmx_pme_t& pme, const ivec grid_size);

/*! \brief Check restrictions on pme_order and the PME grid nkx,nky,nkz.
 *
 * With errorsAreFatal=true, an exception or fatal error is generated
 * on violation of restrictions.
 * With errorsAreFatal=false, false is returned on violation of restrictions.
 * When all restrictions are obeyed, true is returned.
 * Argument useThreads tells if any MPI rank doing PME uses more than 1 threads.
 * If at calling useThreads is unknown, pass true for conservative checking.
 *
 * The PME GPU restrictions are checked separately during pme_gpu_init().
 */
bool gmx_pme_check_restrictions(int  pme_order,
                                int  nkx,
                                int  nky,
                                int  nkz,
                                int  numPmeDomainsAlongX,
                                bool useThreads,
                                bool errorsAreFatal);

/*! \brief Construct PME data
 *
 * \throws   gmx::InconsistentInputError if input grid sizes/PME order are inconsistent.
 * \returns  Pointer to newly allocated and initialized PME data.
 *
 * \todo We should evolve something like a \c GpuManager that holds \c
 * DeviceInformation* and \c PmeGpuProgram* and perhaps other
 * related things whose lifetime can/should exceed that of a task (or
 * perhaps task manager). See Issue #2522.
 */
gmx_pme_t* gmx_pme_init(const t_commrec*     cr,
                        const NumPmeDomains& numPmeDomains,
                        const t_inputrec*    ir,
                        gmx_bool             bFreeEnergy_q,
                        gmx_bool             bFreeEnergy_lj,
                        gmx_bool             bReproducible,
                        real                 ewaldcoeff_q,
                        real                 ewaldcoeff_lj,
                        int                  nthread,
                        PmeRunMode           runMode,
                        PmeGpu*              pmeGpu,
                        const DeviceContext* deviceContext,
                        const DeviceStream*  deviceStream,
                        const PmeGpuProgram* pmeGpuProgram,
                        const gmx::MDLogger& mdlog);

/*! \brief As gmx_pme_init, but takes most settings, except the grid/Ewald coefficients, from
 * pme_src. This is only called when the PME cut-off/grid size changes.
 */
void gmx_pme_reinit(gmx_pme_t**       pmedata,
                    const t_commrec*  cr,
                    gmx_pme_t*        pme_src,
                    const t_inputrec* ir,
                    const ivec        grid_size,
                    real              ewaldcoeff_q,
                    real              ewaldcoeff_lj);

/*! \brief Destroys the PME data structure.*/
void gmx_pme_destroy(gmx_pme_t* pme);

/*! \brief Do a PME calculation on a CPU for the long range electrostatics and/or LJ.
 *
 * Computes the PME forces and the energy and viral, when requested,
 * for all atoms in \p coordinates. Forces, when requested, are added
 * to the buffer \p forces, which is allowed to contain more elements
 * than the number of elements in \p coordinates.
 * The meaning of \p flags is defined above, and determines which
 * parts of the calculation are performed.
 *
 * \return 0 indicates all well, non zero is an error code.
 */
int gmx_pme_do(struct gmx_pme_t*              pme,
               gmx::ArrayRef<const gmx::RVec> coordinates,
               gmx::ArrayRef<gmx::RVec>       forces,
               real                           chargeA[],
               real                           chargeB[],
               real                           c6A[],
               real                           c6B[],
               real                           sigmaA[],
               real                           sigmaB[],
               const matrix                   box,
               const t_commrec*               cr,
               int                            maxshift_x,
               int                            maxshift_y,
               t_nrnb*                        nrnb,
               gmx_wallcycle*                 wcycle,
               matrix                         vir_q,
               matrix                         vir_lj,
               real*                          energy_q,
               real*                          energy_lj,
               real                           lambda_q,
               real                           lambda_lj,
               real*                          dvdlambda_q,
               real*                          dvdlambda_lj,
               const gmx::StepWorkload&       stepWork);

/*! \brief Calculate the PME grid energy V for n charges.
 *
 * The potential (found in \p pme) must have been found already with a
 * call to gmx_pme_do(). Note that the charges are not spread on the grid in the
 * pme struct. Currently does not work in parallel or with free
 * energy.
 */
void gmx_pme_calc_energy(gmx_pme_t* pme, gmx::ArrayRef<const gmx::RVec> x, gmx::ArrayRef<const real> q, real* V);

/*! \brief
 * This function updates the local atom data on GPU after DD (charges, coordinates, etc.).
 * TODO: it should update the PME CPU atom data as well.
 * (currently PME CPU call gmx_pme_do() gets passed the input pointers for each computation).
 *
 * \param[in,out] pme        The PME structure.
 * \param[in]     numAtoms   The number of particles.
 * \param[in]     chargesA   The pointer to the array of particle charges in the normal state or FEP
 * state A. Can be nullptr if PME is not performed on the GPU.
 * \param[in]     chargesB   The pointer to the array of particle charges in state B. Only used if
 * charges are perturbed and can otherwise be nullptr.
 */
void gmx_pme_reinit_atoms(gmx_pme_t* pme, int numAtoms, const real* chargesA, const real* chargesB);

/* A block of PME GPU functions */

/*! \brief Checks whether the GROMACS build allows to run PME on GPU.
 * TODO: this partly duplicates an internal PME assert function
 * pme_gpu_check_restrictions(), except that works with a
 * formed gmx_pme_t structure. Should that one go away/work with inputrec?
 *
 * \param[out] error   If non-null, the error message when PME is not supported on GPU.
 *
 * \returns true if PME can run on GPU on this build, false otherwise.
 */
bool pme_gpu_supports_build(std::string* error);

/*! \brief Checks whether the detected (GPU) hardware allows to run PME on GPU.
 *
 * \param[in]  hwinfo  Information about the detected hardware
 * \param[out] error   If non-null, the error message when PME is not supported on GPU.
 *
 * \returns true if PME can run on GPU on this build, false otherwise.
 */
bool pme_gpu_supports_hardware(const gmx_hw_info_t& hwinfo, std::string* error);

/*! \brief Checks whether the input system allows to run PME on GPU.
 * TODO: this partly duplicates an internal PME assert function
 * pme_gpu_check_restrictions(), except that works with a
 * formed gmx_pme_t structure. Should that one go away/work with inputrec?
 *
 * \param[in]  ir     Input system.
 * \param[out] error  If non-null, the error message if the input is not supported on GPU.
 *
 * \returns true if PME can run on GPU with this input, false otherwise.
 */
bool pme_gpu_supports_input(const t_inputrec& ir, std::string* error);

/*! \brief
 * Returns the active PME codepath (CPU, GPU, mixed).
 * \todo This is a rather static data that should be managed by the higher level task scheduler.
 *
 * \param[in]  pme            The PME data structure.
 * \returns active PME codepath.
 */
PmeRunMode pme_run_mode(const gmx_pme_t* pme);

/*! \libinternal \brief
 * Return the pinning policy appropriate for this build configuration
 * for relevant buffers used for PME task on this rank (e.g. running
 * on a GPU). */
gmx::PinningPolicy pme_get_pinning_policy();

/*! \brief
 * Tells if PME is enabled to run on GPU (not necessarily active at the moment).
 * \todo This is a rather static data that should be managed by the hardware assignment manager.
 * For now, it is synonymous with the active PME codepath (in the absence of dynamic switching).
 *
 * \param[in]  pme            The PME data structure.
 * \returns true if PME can run on GPU, false otherwise.
 */
inline bool pme_gpu_task_enabled(const gmx_pme_t* pme)
{
    return (pme != nullptr) && (pme_run_mode(pme) != PmeRunMode::CPU);
}

/*! \brief Returns the block size requirement
 *
 * The GPU version of PME requires that the coordinates array have a
 * size divisible by the returned number.
 *
 * \param[in]  pme  The PME data structure.
 */
GPU_FUNC_QUALIFIER int pme_gpu_get_block_size(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme))
        GPU_FUNC_TERM_WITH_RETURN(0);

// The following functions are all the PME GPU entry points,
// currently inlining to nothing on non-CUDA builds.

/*! \brief
 * Resets the PME GPU timings. To be called at the reset step.
 *
 * \param[in] pme            The PME structure.
 */
GPU_FUNC_QUALIFIER void pme_gpu_reset_timings(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme)) GPU_FUNC_TERM;

/*! \brief
 * Copies the PME GPU timings to the gmx_wallclock_gpu_pme_t structure (for log output). To be called at the run end.
 *
 * \param[in] pme               The PME structure.
 * \param[in] timings           The gmx_wallclock_gpu_pme_t structure.
 */
GPU_FUNC_QUALIFIER void pme_gpu_get_timings(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme),
                                            gmx_wallclock_gpu_pme_t* GPU_FUNC_ARGUMENT(timings)) GPU_FUNC_TERM;

/* The main PME GPU functions */

/*! \brief
 * Prepares PME on GPU computation (updating the box if needed)
 * \param[in] pme               The PME data structure.
 * \param[in] box               The unit cell box.
 * \param[in] wcycle            The wallclock counter.
 * \param[in] stepWork          The required work for this simulation step
 */
GPU_FUNC_QUALIFIER void pme_gpu_prepare_computation(gmx_pme_t*     GPU_FUNC_ARGUMENT(pme),
                                                    const matrix   GPU_FUNC_ARGUMENT(box),
                                                    gmx_wallcycle* GPU_FUNC_ARGUMENT(wcycle),
                                                    const gmx::StepWorkload& GPU_FUNC_ARGUMENT(stepWork)) GPU_FUNC_TERM;

/*! \brief
 * Launches first stage of PME on GPU - spreading kernel.
 *
 * \param[in] pme                The PME data structure.
 * \param[in] xReadyOnDevice     Event synchronizer indicating that the coordinates
 * are ready in the device memory; nullptr allowed only on separate PME ranks.
 * \param[in] wcycle             The wallclock counter.
 * \param[in] lambdaQ            The Coulomb lambda of the current state of the
 * system. Only used if FEP of Coulomb is active.
 */
GPU_FUNC_QUALIFIER void pme_gpu_launch_spread(gmx_pme_t*            GPU_FUNC_ARGUMENT(pme),
                                              GpuEventSynchronizer* GPU_FUNC_ARGUMENT(xReadyOnDevice),
                                              gmx_wallcycle*        GPU_FUNC_ARGUMENT(wcycle),
                                              const real GPU_FUNC_ARGUMENT(lambdaQ)) GPU_FUNC_TERM;

/*! \brief
 * Launches middle stages of PME (FFT R2C, solving, FFT C2R) either on GPU or on CPU, depending on the run mode.
 *
 * \param[in] pme               The PME data structure.
 * \param[in] wcycle            The wallclock counter.
 * \param[in] stepWork          The required work for this simulation step
 */
GPU_FUNC_QUALIFIER void
pme_gpu_launch_complex_transforms(gmx_pme_t*               GPU_FUNC_ARGUMENT(pme),
                                  gmx_wallcycle*           GPU_FUNC_ARGUMENT(wcycle),
                                  const gmx::StepWorkload& GPU_FUNC_ARGUMENT(stepWork)) GPU_FUNC_TERM;

/*! \brief
 * Launches last stage of PME on GPU - force gathering and D2H force transfer.
 *
 * \param[in] pme               The PME data structure.
 * \param[in] wcycle            The wallclock counter.
 * \param[in] lambdaQ           The Coulomb lambda to use when calculating the results.
 */
GPU_FUNC_QUALIFIER void pme_gpu_launch_gather(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme),
                                              gmx_wallcycle*   GPU_FUNC_ARGUMENT(wcycle),
                                              const real GPU_FUNC_ARGUMENT(lambdaQ)) GPU_FUNC_TERM;

/*! \brief
 * Attempts to complete PME GPU tasks.
 *
 * The \p completionKind argument controls whether the function blocks until all
 * PME GPU tasks enqueued completed (as pme_gpu_wait_finish_task() does) or only
 * checks and returns immediately if they did not.
 * When blocking or the tasks have completed it also gets the output forces
 * by assigning the ArrayRef to the \p forces pointer passed in.
 * Virial/energy are also outputs if they were to be computed.
 *
 * \param[in]  pme             The PME data structure.
 * \param[in]  stepWork        The required work for this simulation step
 * \param[in]  wcycle          The wallclock counter.
 * \param[out] forceWithVirial The output force and virial
 * \param[out] enerd           The output energies
 * \param[in]  lambdaQ         The Coulomb lambda to use when calculating the results.
 * \param[in]  completionKind  Indicates whether PME task completion should only be checked rather
 *                             than waited for
 * \returns                    True if the PME GPU tasks have completed
 */
GPU_FUNC_QUALIFIER bool pme_gpu_try_finish_task(gmx_pme_t*               GPU_FUNC_ARGUMENT(pme),
                                                const gmx::StepWorkload& GPU_FUNC_ARGUMENT(stepWork),
                                                gmx_wallcycle*           GPU_FUNC_ARGUMENT(wcycle),
                                                gmx::ForceWithVirial* GPU_FUNC_ARGUMENT(forceWithVirial),
                                                gmx_enerdata_t*       GPU_FUNC_ARGUMENT(enerd),
                                                const real            GPU_FUNC_ARGUMENT(lambdaQ),
                                                GpuTaskCompletion GPU_FUNC_ARGUMENT(completionKind))
        GPU_FUNC_TERM_WITH_RETURN(false);

/*! \brief
 * Blocks until PME GPU tasks are completed, and gets the output forces and virial/energy
 * (if they were to be computed).
 *
 * \param[in]  pme             The PME data structure.
 * \param[in]  stepWork        The required work for this simulation step
 * \param[in]  wcycle          The wallclock counter.
 * \param[out] forceWithVirial The output force and virial
 * \param[out] enerd           The output energies
 * \param[in]  lambdaQ         The Coulomb lambda to use when calculating the results.
 */
GPU_FUNC_QUALIFIER void pme_gpu_wait_and_reduce(gmx_pme_t*               GPU_FUNC_ARGUMENT(pme),
                                                const gmx::StepWorkload& GPU_FUNC_ARGUMENT(stepWork),
                                                gmx_wallcycle*           GPU_FUNC_ARGUMENT(wcycle),
                                                gmx::ForceWithVirial* GPU_FUNC_ARGUMENT(forceWithVirial),
                                                gmx_enerdata_t*       GPU_FUNC_ARGUMENT(enerd),
                                                const real GPU_FUNC_ARGUMENT(lambdaQ)) GPU_FUNC_TERM;

/*! \brief
 * The PME GPU reinitialization function that is called both at the end of any PME computation and on any load balancing.
 *
 * Clears the internal grid and energy/virial buffers; it is not safe to start
 * the PME computation without calling this.
 * Note that unlike in the nbnxn module, the force buffer does not need clearing.
 *
 * \todo Rename this function to *clear* -- it clearly only does output resetting
 * and we should be clear about what the function does..
 *
 * \param[in] pme            The PME data structure.
 * \param[in] wcycle         The wallclock counter.
 */
GPU_FUNC_QUALIFIER void pme_gpu_reinit_computation(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme),
                                                   gmx_wallcycle* GPU_FUNC_ARGUMENT(wcycle)) GPU_FUNC_TERM;

/*! \brief Set pointer to device copy of coordinate data.
 * \param[in] pme            The PME data structure.
 * \param[in] d_x            The pointer to the positions buffer to be set
 */
GPU_FUNC_QUALIFIER void pme_gpu_set_device_x(const gmx_pme_t*        GPU_FUNC_ARGUMENT(pme),
                                             DeviceBuffer<gmx::RVec> GPU_FUNC_ARGUMENT(d_x)) GPU_FUNC_TERM;

/*! \brief Get pointer to device copy of force data.
 * \param[in] pme            The PME data structure.
 * \returns                  Pointer to force data
 */
GPU_FUNC_QUALIFIER void* pme_gpu_get_device_f(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme))
        GPU_FUNC_TERM_WITH_RETURN(nullptr);

/*! \brief Get pointer to the device synchronizer object that allows syncing on PME force calculation completion
 * \param[in] pme            The PME data structure.
 * \returns                  Pointer to sychronizer
 */
GPU_FUNC_QUALIFIER GpuEventSynchronizer* pme_gpu_get_f_ready_synchronizer(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme))
        GPU_FUNC_TERM_WITH_RETURN(nullptr);

#endif