* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
* Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
- * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
#define GMX_EWALD_PME_H
#include <string>
+#include <vector>
#include "gromacs/gpu_utils/devicebuffer_datatype.h"
#include "gromacs/gpu_utils/gpu_macros.h"
#include "gromacs/math/vectypes.h"
-#include "gromacs/timing/walltime_accounting.h"
-#include "gromacs/utility/arrayref.h"
-#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
struct gmx_hw_info_t;
struct t_nrnb;
struct PmeGpu;
struct gmx_wallclock_gpu_pme_t;
-struct gmx_device_info_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;
+/*! \brief Hack to selectively enable some parts of PME during unit testing.
+ *
+ * Set to \c false by default. If any of the tests sets it to \c true, it will
+ * make the compatibility check consider PME to be supported in SYCL builds.
+ *
+ * Currently we don't have proper PME implementation with SYCL, but we still want
+ * to run tests for some of the kernels.
+ *
+ * \todo Remove after #3927 is done and PME is fully enabled in SYCL builds.
+ */
+//NOLINTNEXTLINE(cppcoreguidelines-avoid-non-const-global-variables)
+extern bool g_allowPmeWithSyclForTesting;
+
namespace gmx
{
+template<typename>
+class ArrayRef;
class ForceWithVirial;
class MDLogger;
enum class PinningPolicy : int;
+class StepWorkload;
+
+/*! \libinternal \brief Class for managing usage of separate PME-only ranks
+ *
+ * Used for checking if some parts of the code could not use PME-only ranks
+ *
+ */
+class SeparatePmeRanksPermitted
+{
+public:
+ //! Disables PME ranks permitted flag with a reason
+ void disablePmeRanks(const std::string& reason);
+ //! Return status of PME ranks usage
+ bool permitSeparatePmeRanks() const;
+ //! Returns all reasons, for not using PME ranks
+ std::string reasonsWhyDisabled() const;
+
+private:
+ //! Flag that informs whether simualtion could use dedicated PME ranks
+ bool permitSeparatePmeRanks_ = true;
+ //! Storage for all reasons, why PME ranks could not be used
+ std::vector<std::string> reasons_;
+};
+
+class PmeCoordinateReceiverGpu;
} // namespace gmx
enum
Mixed, //!< Mixed mode: only spread and gather run on GPU; FFT and solving are done on CPU.
};
-//! PME gathering output forces treatment
-enum class PmeForceOutputHandling
-{
- Set, /**< Gather simply writes into provided force buffer */
- ReduceWithInput, /**< Gather adds its output to the buffer.
- On GPU, that means additional H2D copy before the kernel launch. */
-};
-
/*! \brief Return the smallest allowed PME grid size for \p pmeOrder */
int minimalPmeGridSize(int pmeOrder);
* \returns Pointer to newly allocated and initialized PME data.
*
* \todo We should evolve something like a \c GpuManager that holds \c
- * gmx_device_info_t * and \c PmeGpuProgram* and perhaps other
+ * DeviceInformation* and \c PmeGpuProgram* and perhaps other
* related things whose lifetime can/should exceed that of a task (or
- * perhaps task manager). See Redmine #2522.
+ * 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 gmx_device_info_t* gpuInfo,
- const PmeGpuProgram* pmeGpuProgram,
- const gmx::MDLogger& mdlog);
+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.
/*! \brief Destroys the PME data structure.*/
void gmx_pme_destroy(gmx_pme_t* pme);
-//@{
-/*! \brief Flag values that control what gmx_pme_do() will calculate
- *
- * These can be combined with bitwise-OR if more than one thing is required.
- */
-#define GMX_PME_SPREAD (1 << 0)
-#define GMX_PME_SOLVE (1 << 1)
-#define GMX_PME_CALC_F (1 << 2)
-#define GMX_PME_CALC_ENER_VIR (1 << 3)
-/* This forces the grid to be backtransformed even without GMX_PME_CALC_F */
-#define GMX_PME_CALC_POT (1 << 4)
-
-#define GMX_PME_DO_ALL_F (GMX_PME_SPREAD | GMX_PME_SOLVE | GMX_PME_CALC_F)
-//@}
-
/*! \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,
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[],
+ gmx::ArrayRef<const real> chargeA,
+ gmx::ArrayRef<const real> chargeB,
+ gmx::ArrayRef<const real> c6A,
+ gmx::ArrayRef<const real> c6B,
+ gmx::ArrayRef<const real> sigmaA,
+ gmx::ArrayRef<const real> sigmaB,
const matrix box,
const t_commrec* cr,
int maxshift_x,
real lambda_lj,
real* dvdlambda_q,
real* dvdlambda_lj,
- int flags);
+ 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() with at least GMX_PME_SPREAD and GMX_PME_SOLVE
- * specified. Note that the charges are not spread on the grid in the
+ * 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);
+real gmx_pme_calc_energy(gmx_pme_t* pme, gmx::ArrayRef<const gmx::RVec> x, gmx::ArrayRef<const real> q);
/*! \brief
* This function updates the local atom data on GPU after DD (charges, coordinates, etc.).
*
* \param[in,out] pme The PME structure.
* \param[in] numAtoms The number of particles.
- * \param[in] charges The pointer to the array of particle charges.
+ * \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* charges);
+void gmx_pme_reinit_atoms(gmx_pme_t* pme,
+ int numAtoms,
+ gmx::ArrayRef<const real> chargesA,
+ gmx::ArrayRef<const real> chargesB);
/* A block of PME GPU functions */
* formed gmx_pme_t structure. Should that one go away/work with inputrec?
*
* \param[in] ir Input system.
- * \param[in] mtop Complete system topology to check if an FE simulation perturbs charges.
* \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, const gmx_mtop_t& mtop, std::string* error);
+bool pme_gpu_supports_input(const t_inputrec& ir, std::string* error);
/*! \brief
* Returns the active PME codepath (CPU, GPU, mixed).
return (pme != nullptr) && (pme_run_mode(pme) != PmeRunMode::CPU);
}
-/*! \brief Returns the size of the padding needed by GPU version of PME in the coordinates array.
+/*! \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_padding_size(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme))
+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,
/*! \brief
* Prepares PME on GPU computation (updating the box if needed)
* \param[in] pme The PME data structure.
- * \param[in] needToUpdateBox Tells if the stored unit cell parameters should be updated from \p box.
* \param[in] box The unit cell box.
* \param[in] wcycle The wallclock counter.
- * \param[in] flags The combination of flags to affect this PME computation.
- * The flags are the GMX_PME_ flags from pme.h.
- * \param[in] useGpuForceReduction Whether PME forces are reduced on GPU this step or should be downloaded for CPU reduction
+ * \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),
- bool GPU_FUNC_ARGUMENT(needToUpdateBox),
- const matrix GPU_FUNC_ARGUMENT(box),
+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),
- int GPU_FUNC_ARGUMENT(flags),
- bool GPU_FUNC_ARGUMENT(useGpuForceReduction)) GPU_FUNC_TERM;
+ 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] 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.
+ * \param[in] useGpuDirectComm Whether direct GPU PME-PP communication is active
+ * \param[in] pmeCoordinateReceiverGpu Coordinate receiver object, which must be valid when
+ * direct GPU PME-PP communication 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)) GPU_FUNC_TERM;
+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),
+ real GPU_FUNC_ARGUMENT(lambdaQ),
+ const bool GPU_FUNC_ARGUMENT(useGpuDirectComm),
+ gmx::PmeCoordinateReceiverGpu* GPU_FUNC_ARGUMENT(pmeCoordinateReceiverGpu)) 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)) GPU_FUNC_TERM;
+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] forceTreatment Tells how data should be treated. The gathering kernel either
- * stores the output reciprocal forces into the host array, or copies its contents to the GPU first
- * and accumulates. The reduction is non-atomic.
+ * \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),
- PmeForceOutputHandling GPU_FUNC_ARGUMENT(forceTreatment)) GPU_FUNC_TERM;
+ real GPU_FUNC_ARGUMENT(lambdaQ)) GPU_FUNC_TERM;
/*! \brief
* Attempts to complete PME GPU tasks.
* 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] flags The combination of flags to affect this PME computation.
- * The flags are the GMX_PME_ flags from pme.h.
- * \param[in] wcycle The wallclock counter.
+ * \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] flags The combination of flags to affect this PME computation.
- * The flags are the GMX_PME_ flags from pme.h.
+ * \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
+ * 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),
- int GPU_FUNC_ARGUMENT(flags),
- gmx_wallcycle* GPU_FUNC_ARGUMENT(wcycle),
+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),
+ real GPU_FUNC_ARGUMENT(lambdaQ),
GpuTaskCompletion GPU_FUNC_ARGUMENT(completionKind))
GPU_FUNC_TERM_WITH_RETURN(false);
* (if they were to be computed).
*
* \param[in] pme The PME data structure.
- * \param[in] flags The combination of flags to affect this PME computation.
- * The flags are the GMX_PME_ flags from pme.h.
+ * \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),
- int GPU_FUNC_ARGUMENT(flags),
- gmx_wallcycle* GPU_FUNC_ARGUMENT(wcycle),
+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)) GPU_FUNC_TERM;
+ gmx_enerdata_t* GPU_FUNC_ARGUMENT(enerd),
+ 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.
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 Get pointer to device copy of coordinate data.
- * \param[in] pme The PME data structure.
- * \returns Pointer to coordinate data
- */
-GPU_FUNC_QUALIFIER DeviceBuffer<float> pme_gpu_get_device_x(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme))
- GPU_FUNC_TERM_WITH_RETURN(DeviceBuffer<float>{});
-
/*! \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<float> GPU_FUNC_ARGUMENT(d_x)) GPU_FUNC_TERM;
+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 Returns the pointer to the GPU stream.
- * \param[in] pme The PME data structure.
- * \returns Pointer to GPU stream object.
- */
-GPU_FUNC_QUALIFIER void* pme_gpu_get_device_stream(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme))
- GPU_FUNC_TERM_WITH_RETURN(nullptr);
-
-/*! \brief Returns the pointer to the GPU context.
- * \param[in] pme The PME data structure.
- * \returns Pointer to GPU context object.
- */
-GPU_FUNC_QUALIFIER void* pme_gpu_get_device_context(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme))
- GPU_FUNC_TERM_WITH_RETURN(nullptr);
+GPU_FUNC_QUALIFIER DeviceBuffer<gmx::RVec> pme_gpu_get_device_f(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme))
+ GPU_FUNC_TERM_WITH_RETURN(DeviceBuffer<gmx::RVec>{});
/*! \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
+ * \returns Pointer to synchronizer
*/
GPU_FUNC_QUALIFIER GpuEventSynchronizer* pme_gpu_get_f_ready_synchronizer(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme))
GPU_FUNC_TERM_WITH_RETURN(nullptr);
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