*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
+ * 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 interaction_const_t;
+struct gmx_hw_info_t;
struct t_commrec;
struct t_inputrec;
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;
-//! Convenience name.
-using PmeGpuProgramHandle = const 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_;
+};
-enum {
- GMX_SUM_GRID_FORWARD, GMX_SUM_GRID_BACKWARD
+class PmeCoordinateReceiverGpu;
+} // namespace gmx
+
+enum
+{
+ GMX_SUM_GRID_FORWARD,
+ GMX_SUM_GRID_BACKWARD
};
/*! \brief Possible PME codepaths on a rank.
*/
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.
-};
-
-//! 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. */
+ 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
*
* 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 gmx_pme_check_restrictions(int pme_order,
+ int nkx,
+ int nky,
+ int nkz,
+ int numPmeDomainsAlongX,
bool useThreads,
bool errorsAreFatal);
* \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 PmeGpuProgramHandle 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, int homenr,
- 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,
- PmeGpuProgramHandle pmeGpuProgram,
- const gmx::MDLogger &mdlog);
-
-/*! \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.
+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.
*/
-#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)
+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);
-#define GMX_PME_DO_ALL_F (GMX_PME_SPREAD | GMX_PME_SOLVE | GMX_PME_CALC_F)
-//@}
+/*! \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,
- int start, int homenr,
- rvec x[], rvec f[],
- real chargeA[], real chargeB[],
- real c6A[], real c6B[],
- real sigmaA[], real sigmaB[],
- 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,
- int flags);
-
-/*! \brief Called on the nodes that do PME exclusively */
-int gmx_pmeonly(struct gmx_pme_t *pme,
- const t_commrec *cr, t_nrnb *mynrnb,
- gmx_wallcycle *wcycle,
- gmx_walltime_accounting_t walltime_accounting,
- t_inputrec *ir, PmeRunMode runMode);
+int gmx_pme_do(struct gmx_pme_t* pme,
+ gmx::ArrayRef<const gmx::RVec> coordinates,
+ gmx::ArrayRef<gmx::RVec> forces,
+ 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,
+ 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() 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(struct gmx_pme_t *pme, int n, rvec *x, real *q, real *V);
-
-/*! \brief Send the charges and maxshift to out PME-only node. */
-void gmx_pme_send_parameters(const t_commrec *cr,
- const interaction_const_t *ic,
- gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
- real *chargeA, real *chargeB,
- real *sqrt_c6A, real *sqrt_c6B,
- real *sigmaA, real *sigmaB,
- int maxshift_x, int maxshift_y);
-
-/*! \brief Send the coordinates to our PME-only node and request a PME calculation */
-void gmx_pme_send_coordinates(const t_commrec *cr, matrix box, rvec *x,
- real lambda_q, real lambda_lj,
- gmx_bool bEnerVir,
- int64_t step, gmx_wallcycle *wcycle);
-
-/*! \brief Tell our PME-only node to finish */
-void gmx_pme_send_finish(const t_commrec *cr);
-
-/*! \brief Tell our PME-only node to reset all cycle and flop counters */
-void gmx_pme_send_resetcounters(const t_commrec *cr, int64_t step);
-
-/*! \brief PP nodes receive the long range forces from the PME nodes */
-void gmx_pme_receive_f(const t_commrec *cr,
- gmx::ForceWithVirial *forceWithVirial,
- real *energy_q, real *energy_lj,
- real *dvdlambda_q, real *dvdlambda_lj,
- float *pme_cycles);
+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.).
* 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] pme The PME structure.
- * \param[in] nAtoms The number of particles.
- * \param[in] charges The pointer to the array of particle charges.
+ * \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(const gmx_pme_t *pme, int nAtoms, 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 */
* 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.
+ * \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);
+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
* 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 Checks whether the input system allows to run PME on GPU in Mixed mode.
+ * Assumes that the input system is compatible with GPU PME otherwise, that is,
+ * before calling this function one should check that \ref pme_gpu_supports_input returns \c true.
+ *
+ * \param[in] ir Input system.
+ * \param[out] error If non-null, the error message if the input is not supported.
+ *
+ * \returns true if PME can run on GPU in Mixed mode with this input, false otherwise.
+ */
+bool pme_gpu_mixed_mode_supports_input(const t_inputrec& ir, std::string* error);
/*! \brief
* Returns the active PME codepath (CPU, GPU, mixed).
* \param[in] pme The PME data structure.
* \returns active PME codepath.
*/
-PmeRunMode pme_run_mode(const gmx_pme_t *pme);
+PmeRunMode pme_run_mode(const gmx_pme_t* pme);
/*! \libinternal \brief
* Return the pinning policy appropriate for this build configuration
* \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)
+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.
*
* \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
+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
+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] 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] 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),
- gmx_wallcycle *GPU_FUNC_ARGUMENT(wcycle),
- int GPU_FUNC_ARGUMENT(flags)) GPU_FUNC_TERM
+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 - H2D input transfers, spreading kernel, and D2H grid transfer if needed.
- *
- * \param[in] pme The PME data structure.
- * \param[in] x The array of local atoms' coordinates.
- * \param[in] wcycle The wallclock counter.
+ * 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.
+ * \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),
- const rvec *GPU_FUNC_ARGUMENT(x),
- 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),
+ 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
+GPU_FUNC_QUALIFIER void pme_gpu_launch_gather(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme),
+ gmx_wallcycle* GPU_FUNC_ARGUMENT(wcycle),
+ real GPU_FUNC_ARGUMENT(lambdaQ)) GPU_FUNC_TERM;
-/*! \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[out] wcycle The wallclock counter.
- * \param[out] forces The output forces.
- * \param[out] virial The output virial matrix.
- * \param[out] energy The output energy.
- */
-GPU_FUNC_QUALIFIER void pme_gpu_wait_finish_task(const gmx_pme_t *GPU_FUNC_ARGUMENT(pme),
- gmx_wallcycle *GPU_FUNC_ARGUMENT(wcycle),
- gmx::ArrayRef<const gmx::RVec> *GPU_FUNC_ARGUMENT(forces),
- matrix GPU_FUNC_ARGUMENT(virial),
- real *GPU_FUNC_ARGUMENT(energy)) 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.
*
- * Note: also launches the reinitalization of the PME output buffers.
- * TODO: this should be moved out to avoid miscounting its wall-time (as wait iso launch).
+ * \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),
+ 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] wcycle The wallclock counter.
- * \param[out] forces The output forces.
- * \param[out] virial The output virial matrix.
- * \param[out] energy The output energy.
- * \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
+ * \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 bool pme_gpu_try_finish_task(const gmx_pme_t *GPU_FUNC_ARGUMENT(pme),
- gmx_wallcycle *GPU_FUNC_ARGUMENT(wcycle),
- gmx::ArrayRef<const gmx::RVec> *GPU_FUNC_ARGUMENT(forces),
- matrix GPU_FUNC_ARGUMENT(virial),
- real *GPU_FUNC_ARGUMENT(energy),
- GpuTaskCompletion GPU_FUNC_ARGUMENT(completionKind)) GPU_FUNC_TERM_WITH_RETURN(false)
+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),
+ 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.
* \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
+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 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 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);
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff