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37 * \brief Implements PME GPU spline calculation and charge spreading in SYCL.
39 * \author Mark Abraham <mark.j.abraham@gmail.com>
40 * \author Andrey Alekseenko <al42and@gmail.com>
43 #include "gromacs/gpu_utils/gmxsycl.h"
44 #include "gromacs/gpu_utils/syclutils.h"
45 #include "gromacs/math/vectypes.h"
47 #include "pme_gpu_internal.h"
48 #include "pme_gpu_types.h"
50 struct PmeGpuConstParams;
51 struct PmeGpuGridParams;
53 //! Contains most of the parameters used by the solve kernel
54 struct SolveKernelParams
56 /*! \brief Ewald solving factor = (M_PI / pme->ewaldcoeff_q)^2 */
58 /*! \brief Real-space grid data dimensions. */
59 gmx::IVec realGridSize;
60 /*! \brief Fourier grid dimensions. This counts the complex numbers! */
61 gmx::IVec complexGridSize;
62 /*! \brief Fourier grid dimensions (padded). This counts the complex numbers! */
63 gmx::IVec complexGridSizePadded;
64 /*! \brief Offsets for X/Y/Z components of d_splineModuli */
65 gmx::IVec splineValuesOffset;
66 /*! \brief Reciprocal (inverted unit cell) box. */
67 gmx::RVec recipBox[DIM];
68 /*! \brief The unit cell volume for solving. */
70 /*! \brief Electrostatics coefficient = c_one4PiEps0 / pme->epsilon_r */
74 //! The kernel for PME solve
75 template<GridOrdering gridOrdering, bool computeEnergyAndVirial, int gridIndex, int subGroupSize>
76 class PmeSolveKernel : public ISyclKernelFunctor
80 //! Sets the kernel arguments
81 void setArg(size_t argIndex, void* arg) override;
82 //! Launches the kernel with given \c config and \c deviceStream
83 cl::sycl::event launch(const KernelLaunchConfig& config, const DeviceStream& deviceStream) override;
86 //! Kernel argument set by \c setArg()
87 PmeGpuConstParams* constParams_ = nullptr;
88 //! Kernel argument set by \c setArg()
89 PmeGpuGridParams* gridParams_ = nullptr;
90 //! Kernel argument set by \c setArg()
91 SolveKernelParams solveKernelParams_;
93 //! Called after each launch to ensure we set the arguments again properly