/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020, 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.
#include "gromacs/ewald/pme.h"
#include "gromacs/ewald/pme_gpu_program.h"
#include "gromacs/gpu_utils/clfftinitializer.h"
-#include "gromacs/gpu_utils/gpu_utils.h" // for GpuApiCallBehavior
#include "gromacs/gpu_utils/hostallocator.h"
#include "gromacs/math/vectypes.h"
+#include "pme_gpu_settings.h"
+#include "pme_gpu_staging.h"
+
+namespace gmx
+{
+class PmeDeviceBuffers;
+} // namespace gmx
+
#if GMX_GPU != GMX_GPU_NONE
struct PmeGpuSpecific;
#else
struct gmx_device_info_t;
-/*! \internal \brief
- * The PME GPU settings structure, included in the main PME GPU structure by value.
- */
-struct PmeGpuSettings
-{
- /* Permanent settings set on initialization */
- /*! \brief A boolean which tells if the solving is performed on GPU. Currently always true */
- bool performGPUSolve;
- /*! \brief A boolean which tells if the gathering is performed on GPU. Currently always true */
- bool performGPUGather;
- /*! \brief A boolean which tells if the FFT is performed on GPU. Currently true for a single MPI rank. */
- bool performGPUFFT;
- /*! \brief A convenience boolean which tells if PME decomposition is used. */
- bool useDecomposition;
- /*! \brief True if PME forces are reduced on-GPU, false if reduction is done on the CPU;
- * in the former case transfer does not need to happen.
- *
- * Note that this flag may change per-step.
- */
- bool useGpuForceReduction;
-
- /*! \brief A boolean which tells if any PME GPU stage should copy all of its outputs to the
- * host. Only intended to be used by the test framework.
- */
- bool copyAllOutputs;
- /*! \brief An enum which tells whether most PME GPU D2H/H2D data transfers should be synchronous. */
- GpuApiCallBehavior transferKind;
- /*! \brief Various flags for the current PME computation, corresponding to the GMX_PME_ flags in pme.h. */
- int currentFlags;
- /*! \brief
- * Currently only supported by CUDA.
- * Controls if we should use order (i.e. 4) threads per atom for the GPU
- * or order*order (i.e. 16) threads per atom.
- */
- bool useOrderThreadsPerAtom;
- /*! \brief
- * Currently only supported by CUDA.
- * Controls if we should recalculate the splines in the gather or
- * save the values in the spread and reload in the gather.
- */
- bool recalculateSplines;
-};
-
-// TODO There's little value in computing the Coulomb and LJ virial
-// separately, so we should simplify that.
-// TODO The matrices might be best as a view, but not currently
-// possible. Use mdspan?
-struct PmeOutput
-{
- gmx::ArrayRef<gmx::RVec> forces_; //!< Host staging area for PME forces
- bool haveForceOutput_ =
- false; //!< True if forces have been staged other false (when forces are reduced on the GPU).
- real coulombEnergy_ = 0; //!< Host staging area for PME coulomb energy
- matrix coulombVirial_ = { { 0 } }; //!< Host staging area for PME coulomb virial contributions
- real lennardJonesEnergy_ = 0; //!< Host staging area for PME LJ energy
- matrix lennardJonesVirial_ = { { 0 } }; //!< Host staging area for PME LJ virial contributions
-};
-
-/*! \internal \brief
- * The PME GPU intermediate buffers structure, included in the main PME GPU structure by value.
- * Buffers are managed by the PME GPU module.
- */
-struct PmeGpuStaging
-{
- //! Host-side force buffer
- gmx::PaddedHostVector<gmx::RVec> h_forces;
-
- /*! \brief Virial and energy intermediate host-side buffer. Size is PME_GPU_VIRIAL_AND_ENERGY_COUNT. */
- float* h_virialAndEnergy;
- /*! \brief B-spline values intermediate host-side buffer. */
- float* h_splineModuli;
-
- /*! \brief Pointer to the host memory with B-spline values. Only used for host-side gather, or unit tests */
- float* h_theta;
- /*! \brief Pointer to the host memory with B-spline derivative values. Only used for host-side gather, or unit tests */
- float* h_dtheta;
- /*! \brief Pointer to the host memory with ivec atom gridline indices. Only used for host-side gather, or unit tests */
- int* h_gridlineIndices;
-};
-
/*! \internal \brief
* The PME GPU structure for all the data copied directly from the CPU PME structure.
* The copying is done when the CPU PME structure is already (re-)initialized
std::shared_ptr<PmeShared> common; // TODO: make the CPU structure use the same type
//! A handle to the program created by buildPmeGpuProgram()
- PmeGpuProgramHandle programHandle_;
+ const PmeGpuProgram* programHandle_;
//! Handle that ensures the clFFT library has been initialized once per process.
std::unique_ptr<gmx::ClfftInitializer> initializedClfftLibrary_;
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