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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 interpolation order
53 constexpr int c_pmeOrder = 4;
54 // These hardcoded spread/gather parameters refer to not-implemented PME GPU 2D decomposition in X/Y
55 constexpr bool c_wrapX = true;
56 constexpr bool c_wrapY = true;
58 //! PME CUDA kernels forward declarations. Kernels are documented in their respective files.
59 template<const int order, const bool computeSplines, const bool spreadCharges, const bool wrapX, const bool wrapY, const bool writeGlobal, const bool orderThreads>
60 void pme_spline_and_spread_kernel(const PmeGpuCudaKernelParams kernelParams);
62 // Add extern declarations to inform that there will be a definition
63 // provided in another translation unit.
64 extern template void pme_spline_and_spread_kernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, true, true>(
65 const PmeGpuCudaKernelParams);
66 extern template void pme_spline_and_spread_kernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, true, false>(
67 const PmeGpuCudaKernelParams);
68 extern template void pme_spline_and_spread_kernel<c_pmeOrder, true, false, c_wrapX, c_wrapY, true, true>(
69 const PmeGpuCudaKernelParams);
70 extern template void pme_spline_and_spread_kernel<c_pmeOrder, true, false, c_wrapX, c_wrapY, true, false>(
71 const PmeGpuCudaKernelParams);
72 extern template void pme_spline_and_spread_kernel<c_pmeOrder, false, true, c_wrapX, c_wrapY, true, true>(
73 const PmeGpuCudaKernelParams);
74 extern template void pme_spline_and_spread_kernel<c_pmeOrder, false, true, c_wrapX, c_wrapY, true, false>(
75 const PmeGpuCudaKernelParams);
76 extern template void pme_spline_and_spread_kernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, false, true>(
77 const PmeGpuCudaKernelParams);
78 extern template void pme_spline_and_spread_kernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, false, false>(
79 const PmeGpuCudaKernelParams);
81 template<GridOrdering gridOrdering, bool computeEnergyAndVirial>
82 void pme_solve_kernel(const PmeGpuCudaKernelParams kernelParams);
84 // Add extern declarations to inform that there will be a definition
85 // provided in another translation unit.
86 extern template void pme_solve_kernel<GridOrdering::XYZ, false>(const PmeGpuCudaKernelParams);
87 extern template void pme_solve_kernel<GridOrdering::XYZ, true>(const PmeGpuCudaKernelParams);
88 extern template void pme_solve_kernel<GridOrdering::YZX, false>(const PmeGpuCudaKernelParams);
89 extern template void pme_solve_kernel<GridOrdering::YZX, true>(const PmeGpuCudaKernelParams);
91 template<const int order, const bool wrapX, const bool wrapY, const bool readGlobal, const bool orderThreads>
92 void pme_gather_kernel(const PmeGpuCudaKernelParams kernelParams);
94 // Add extern declarations to inform that there will be a definition
95 // provided in another translation unit.
96 extern template void pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, true, true>(const PmeGpuCudaKernelParams);
97 extern template void pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, false, true>(const PmeGpuCudaKernelParams);
98 extern template void pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, true, false>(const PmeGpuCudaKernelParams);
99 extern template void pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, false, false>(const PmeGpuCudaKernelParams);
101 PmeGpuProgramImpl::PmeGpuProgramImpl(const DeviceInformation& /* deviceInfo */,
102 const DeviceContext& deviceContext) :
103 deviceContext_(deviceContext)
106 warpSize = warp_size;
107 spreadWorkGroupSize = c_spreadMaxThreadsPerBlock;
108 solveMaxWorkGroupSize = c_solveMaxThreadsPerBlock;
109 gatherWorkGroupSize = c_gatherMaxThreadsPerBlock;
112 * Not all combinations of the splineAndSpread, spline and Spread kernels are required
113 * If only the spline (without the spread) then it does not make sense not to write the data to global memory
114 * Similarly the spread kernel (without the spline) implies that we should read the spline data from global memory
116 splineAndSpreadKernel =
117 pme_spline_and_spread_kernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, false, false>;
118 splineAndSpreadKernelThPerAtom4 =
119 pme_spline_and_spread_kernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, false, true>;
120 splineAndSpreadKernelWriteSplines =
121 pme_spline_and_spread_kernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, true, false>;
122 splineAndSpreadKernelWriteSplinesThPerAtom4 =
123 pme_spline_and_spread_kernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, true, true>;
124 splineKernel = pme_spline_and_spread_kernel<c_pmeOrder, true, false, c_wrapX, c_wrapY, true, false>;
125 splineKernelThPerAtom4 =
126 pme_spline_and_spread_kernel<c_pmeOrder, true, false, c_wrapX, c_wrapY, true, true>;
127 spreadKernel = pme_spline_and_spread_kernel<c_pmeOrder, false, true, c_wrapX, c_wrapY, true, false>;
128 spreadKernelThPerAtom4 =
129 pme_spline_and_spread_kernel<c_pmeOrder, false, true, c_wrapX, c_wrapY, true, true>;
130 gatherKernel = pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, false, false>;
131 gatherKernelThPerAtom4 = pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, false, true>;
132 gatherKernelReadSplines = pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, true, false>;
133 gatherKernelReadSplinesThPerAtom4 = pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, true, true>;
134 solveXYZKernel = pme_solve_kernel<GridOrdering::XYZ, false>;
135 solveXYZEnergyKernel = pme_solve_kernel<GridOrdering::XYZ, true>;
136 solveYZXKernel = pme_solve_kernel<GridOrdering::YZX, false>;
137 solveYZXEnergyKernel = pme_solve_kernel<GridOrdering::YZX, true>;
140 PmeGpuProgramImpl::~PmeGpuProgramImpl() {}