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38 * Implements PmeGpuProgramImpl, which stores permanent PME GPU context-derived data,
39 * such as (compiled) kernel handles.
41 * \author Aleksei Iupinov <a.yupinov@gmail.com>
42 * \ingroup module_ewald
46 #include "pme-gpu-program-impl.h"
48 #include "pme-gpu-constants.h"
49 #include "pme-gpu-internal.h" // for GridOrdering enum
50 #include "pme-gpu-types-host.h"
52 //! PME CUDA kernels forward declarations. Kernels are documented in their respective files.
55 const bool computeSplines,
56 const bool spreadCharges,
60 void pme_spline_and_spread_kernel(const PmeGpuCudaKernelParams kernelParams);
63 GridOrdering gridOrdering,
64 bool computeEnergyAndVirial
66 void pme_solve_kernel(const PmeGpuCudaKernelParams kernelParams);
70 const bool overwriteForces,
74 void pme_gather_kernel(const PmeGpuCudaKernelParams kernelParams);
77 PmeGpuProgramImpl::PmeGpuProgramImpl(const gmx_device_info_t *)
81 spreadWorkGroupSize = c_spreadMaxThreadsPerBlock;
82 solveMaxWorkGroupSize = c_solveMaxThreadsPerBlock;
83 gatherWorkGroupSize = c_gatherMaxThreadsPerBlock;
85 // PME interpolation order
86 constexpr int pmeOrder = 4;
87 GMX_UNUSED_VALUE(pmeOrder);
88 // These hardcoded spread/gather parameters refer to not-implemented PME GPU 2D decomposition in X/Y
89 constexpr bool wrapX = true;
90 constexpr bool wrapY = true;
91 GMX_UNUSED_VALUE(wrapX);
92 GMX_UNUSED_VALUE(wrapY);
93 splineAndSpreadKernel = pme_spline_and_spread_kernel<pmeOrder, true, true, wrapX, wrapY>;
94 splineKernel = pme_spline_and_spread_kernel<pmeOrder, true, false, wrapX, wrapY>;
95 spreadKernel = pme_spline_and_spread_kernel<pmeOrder, false, true, wrapX, wrapY>;
96 gatherKernel = pme_gather_kernel<pmeOrder, true, wrapX, wrapY>;
97 gatherReduceWithInputKernel = pme_gather_kernel<pmeOrder, false, wrapX, wrapY>;
98 solveXYZKernel = pme_solve_kernel<GridOrdering::XYZ, false>;
99 solveXYZEnergyKernel = pme_solve_kernel<GridOrdering::XYZ, true>;
100 solveYZXKernel = pme_solve_kernel<GridOrdering::YZX, false>;
101 solveYZXEnergyKernel = pme_solve_kernel<GridOrdering::YZX, true>;
104 PmeGpuProgramImpl::~PmeGpuProgramImpl()