src/gromacs/ewald/pme_gpu_program_impl_sycl.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2021, by the GROMACS development team, led by
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  35
  36 /*! \internal \file
  37  * \brief
  38  * Implements PmeGpuProgramImpl, which stores permanent PME GPU context-derived data,
  39  * such as (compiled) kernel handles.
  40  *
  41  * \author Aleksei Iupinov <a.yupinov@gmail.com>
  42  * \author Andrey Alekseenko <al42and@gmail.com>
  43  * \ingroup module_ewald
  44  */
  45 #include "gmxpre.h"
  46
  47 #include "gromacs/hardware/device_information.h"
  48 #include "gromacs/gpu_utils/gmxsycl.h"
  49 #include "gromacs/gpu_utils/syclutils.h"
  50
  51 #include "pme_gpu_program_impl.h"
  52 #include "pme_gather_sycl.h"
  53 #include "pme_solve_sycl.h"
  54 #include "pme_spread_sycl.h"
  55
  56 #include "pme_gpu_constants.h"
  57 #include "pme_gpu_internal.h" // for GridOrdering enum
  58 #include "pme_gpu_types_host.h"
  59
  60 // PME interpolation order
  61 constexpr int c_pmeOrder = 4;
  62 // These hardcoded spread/gather parameters refer to not-implemented PME GPU 2D decomposition in X/Y
  63 constexpr bool c_wrapX = true;
  64 constexpr bool c_wrapY = true;
  65
  66 constexpr int c_stateA = 0;
  67 constexpr int c_stateB = 1;
  68
  69 static int subGroupSizeFromVendor(const DeviceInformation& deviceInfo)
  70 {
  71     switch (deviceInfo.deviceVendor)
  72     {
  73         case DeviceVendor::Amd: return 64;   // Handle RDNA2 devices, Issue #3972.
  74         case DeviceVendor::Intel: return 16; // TODO: Choose best value, Issue #4153.
  75         case DeviceVendor::Nvidia: return 32;
  76         default: GMX_RELEASE_ASSERT(false, "Unknown device vendor"); return 0;
  77     }
  78 }
  79
  80 #define INSTANTIATE_SPREAD_2(                                                                      \
  81         order, computeSplines, spreadCharges, numGrids, writeGlobal, threadsPerAtom, subGroupSize) \
  82     extern template class PmeSplineAndSpreadKernel<order, computeSplines, spreadCharges, true, true, numGrids, writeGlobal, threadsPerAtom, subGroupSize>;
  83
  84 #define INSTANTIATE_SPREAD(order, numGrids, threadsPerAtom, subGroupSize)                   \
  85     INSTANTIATE_SPREAD_2(order, true, true, numGrids, true, threadsPerAtom, subGroupSize);  \
  86     INSTANTIATE_SPREAD_2(order, true, false, numGrids, true, threadsPerAtom, subGroupSize); \
  87     INSTANTIATE_SPREAD_2(order, false, true, numGrids, true, threadsPerAtom, subGroupSize); \
  88     INSTANTIATE_SPREAD_2(order, true, true, numGrids, false, threadsPerAtom, subGroupSize);
  89
  90 #define INSTANTIATE_GATHER_2(order, numGrids, readGlobal, threadsPerAtom, subGroupSize) \
  91     extern template class PmeGatherKernel<order, true, true, numGrids, readGlobal, threadsPerAtom, subGroupSize>;
  92
  93 #define INSTANTIATE_GATHER(order, numGrids, threadsPerAtom, subGroupSize)      \
  94     INSTANTIATE_GATHER_2(order, numGrids, true, threadsPerAtom, subGroupSize); \
  95     INSTANTIATE_GATHER_2(order, numGrids, false, threadsPerAtom, subGroupSize);
  96
  97 #define INSTANTIATE_X(x, order, subGroupSize)                              \
  98     INSTANTIATE_##x(order, 1, ThreadsPerAtom::Order, subGroupSize);        \
  99     INSTANTIATE_##x(order, 1, ThreadsPerAtom::OrderSquared, subGroupSize); \
 100     INSTANTIATE_##x(order, 2, ThreadsPerAtom::Order, subGroupSize);        \
 101     INSTANTIATE_##x(order, 2, ThreadsPerAtom::OrderSquared, subGroupSize);
 102
 103 #define INSTANTIATE_SOLVE(subGroupSize)                                                     \
 104     extern template class PmeSolveKernel<GridOrdering::XYZ, false, c_stateA, subGroupSize>; \
 105     extern template class PmeSolveKernel<GridOrdering::XYZ, true, c_stateA, subGroupSize>;  \
 106     extern template class PmeSolveKernel<GridOrdering::YZX, false, c_stateA, subGroupSize>; \
 107     extern template class PmeSolveKernel<GridOrdering::YZX, true, c_stateA, subGroupSize>;  \
 108     extern template class PmeSolveKernel<GridOrdering::XYZ, false, c_stateB, subGroupSize>; \
 109     extern template class PmeSolveKernel<GridOrdering::XYZ, true, c_stateB, subGroupSize>;  \
 110     extern template class PmeSolveKernel<GridOrdering::YZX, false, c_stateB, subGroupSize>; \
 111     extern template class PmeSolveKernel<GridOrdering::YZX, true, c_stateB, subGroupSize>;
 112
 113 #define INSTANTIATE(order, subGroupSize)        \
 114     INSTANTIATE_X(SPREAD, order, subGroupSize); \
 115     INSTANTIATE_X(GATHER, order, subGroupSize); \
 116     INSTANTIATE_SOLVE(subGroupSize);
 117
 118 #if GMX_SYCL_DPCPP
 119 INSTANTIATE(4, 16);
 120 #elif GMX_SYCL_HIPSYCL
 121 INSTANTIATE(4, 32);
 122 INSTANTIATE(4, 64);
 123 #endif
 124
 125 //! Helper function to set proper kernel functor pointers
 126 template<int subGroupSize>
 127 static void setKernelPointers(struct PmeGpuProgramImpl* pmeGpuProgram)
 128 {
 129     /* Not all combinations of the splineAndSpread, spline and Spread kernels are required
 130      * If only the spline (without the spread) then it does not make sense not to write the data to global memory
 131      * Similarly the spread kernel (without the spline) implies that we should read the spline data from global memory
 132      */
 133     pmeGpuProgram->splineAndSpreadKernelSingle =
 134             new PmeSplineAndSpreadKernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, 1, false, ThreadsPerAtom::OrderSquared, subGroupSize>();
 135     pmeGpuProgram->splineAndSpreadKernelThPerAtom4Single =
 136             new PmeSplineAndSpreadKernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, 1, false, ThreadsPerAtom::Order, subGroupSize>();
 137     pmeGpuProgram->splineAndSpreadKernelWriteSplinesSingle =
 138             new PmeSplineAndSpreadKernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, 1, true, ThreadsPerAtom::OrderSquared, subGroupSize>();
 139     pmeGpuProgram->splineAndSpreadKernelWriteSplinesThPerAtom4Single =
 140             new PmeSplineAndSpreadKernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, 1, true, ThreadsPerAtom::Order, subGroupSize>();
 141     pmeGpuProgram->splineKernelSingle =
 142             new PmeSplineAndSpreadKernel<c_pmeOrder, true, false, c_wrapX, c_wrapY, 1, true, ThreadsPerAtom::OrderSquared, subGroupSize>();
 143     pmeGpuProgram->splineKernelThPerAtom4Single =
 144             new PmeSplineAndSpreadKernel<c_pmeOrder, true, false, c_wrapX, c_wrapY, 1, true, ThreadsPerAtom::Order, subGroupSize>();
 145     pmeGpuProgram->spreadKernelSingle =
 146             new PmeSplineAndSpreadKernel<c_pmeOrder, false, true, c_wrapX, c_wrapY, 1, true, ThreadsPerAtom::OrderSquared, subGroupSize>();
 147     pmeGpuProgram->spreadKernelThPerAtom4Single =
 148             new PmeSplineAndSpreadKernel<c_pmeOrder, false, true, c_wrapX, c_wrapY, 1, true, ThreadsPerAtom::Order, subGroupSize>();
 149     pmeGpuProgram->splineAndSpreadKernelDual =
 150             new PmeSplineAndSpreadKernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, 2, false, ThreadsPerAtom::OrderSquared, subGroupSize>();
 151     pmeGpuProgram->splineAndSpreadKernelThPerAtom4Dual =
 152             new PmeSplineAndSpreadKernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, 2, false, ThreadsPerAtom::Order, subGroupSize>();
 153     pmeGpuProgram->splineAndSpreadKernelWriteSplinesDual =
 154             new PmeSplineAndSpreadKernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, 2, true, ThreadsPerAtom::OrderSquared, subGroupSize>();
 155     pmeGpuProgram->splineAndSpreadKernelWriteSplinesThPerAtom4Dual =
 156             new PmeSplineAndSpreadKernel<c_pmeOrder, true, true, c_wrapX, c_wrapY, 2, true, ThreadsPerAtom::Order, subGroupSize>();
 157     pmeGpuProgram->splineKernelDual =
 158             new PmeSplineAndSpreadKernel<c_pmeOrder, true, false, c_wrapX, c_wrapY, 2, true, ThreadsPerAtom::OrderSquared, subGroupSize>();
 159     pmeGpuProgram->splineKernelThPerAtom4Dual =
 160             new PmeSplineAndSpreadKernel<c_pmeOrder, true, false, c_wrapX, c_wrapY, 2, true, ThreadsPerAtom::Order, subGroupSize>();
 161     pmeGpuProgram->spreadKernelDual =
 162             new PmeSplineAndSpreadKernel<c_pmeOrder, false, true, c_wrapX, c_wrapY, 2, true, ThreadsPerAtom::OrderSquared, subGroupSize>();
 163     pmeGpuProgram->spreadKernelThPerAtom4Dual =
 164             new PmeSplineAndSpreadKernel<c_pmeOrder, false, true, c_wrapX, c_wrapY, 2, true, ThreadsPerAtom::Order, subGroupSize>();
 165     pmeGpuProgram->gatherKernelSingle =
 166             new PmeGatherKernel<c_pmeOrder, c_wrapX, c_wrapY, 1, false, ThreadsPerAtom::OrderSquared, subGroupSize>();
 167     pmeGpuProgram->gatherKernelThPerAtom4Single =
 168             new PmeGatherKernel<c_pmeOrder, c_wrapX, c_wrapY, 1, false, ThreadsPerAtom::Order, subGroupSize>();
 169     pmeGpuProgram->gatherKernelReadSplinesSingle =
 170             new PmeGatherKernel<c_pmeOrder, c_wrapX, c_wrapY, 1, true, ThreadsPerAtom::OrderSquared, subGroupSize>();
 171     pmeGpuProgram->gatherKernelReadSplinesThPerAtom4Single =
 172             new PmeGatherKernel<c_pmeOrder, c_wrapX, c_wrapY, 1, true, ThreadsPerAtom::Order, subGroupSize>();
 173     pmeGpuProgram->gatherKernelDual =
 174             new PmeGatherKernel<c_pmeOrder, c_wrapX, c_wrapY, 2, false, ThreadsPerAtom::OrderSquared, subGroupSize>();
 175     pmeGpuProgram->gatherKernelThPerAtom4Dual =
 176             new PmeGatherKernel<c_pmeOrder, c_wrapX, c_wrapY, 2, false, ThreadsPerAtom::Order, subGroupSize>();
 177     pmeGpuProgram->gatherKernelReadSplinesDual =
 178             new PmeGatherKernel<c_pmeOrder, c_wrapX, c_wrapY, 2, true, ThreadsPerAtom::OrderSquared, subGroupSize>();
 179     pmeGpuProgram->gatherKernelReadSplinesThPerAtom4Dual =
 180             new PmeGatherKernel<c_pmeOrder, c_wrapX, c_wrapY, 2, true, ThreadsPerAtom::Order, subGroupSize>();
 181     pmeGpuProgram->solveXYZKernelA =
 182             new PmeSolveKernel<GridOrdering::XYZ, false, c_stateA, subGroupSize>();
 183     pmeGpuProgram->solveXYZEnergyKernelA =
 184             new PmeSolveKernel<GridOrdering::XYZ, true, c_stateA, subGroupSize>();
 185     pmeGpuProgram->solveYZXKernelA =
 186             new PmeSolveKernel<GridOrdering::YZX, false, c_stateA, subGroupSize>();
 187     pmeGpuProgram->solveYZXEnergyKernelA =
 188             new PmeSolveKernel<GridOrdering::YZX, true, c_stateA, subGroupSize>();
 189     pmeGpuProgram->solveXYZKernelB =
 190             new PmeSolveKernel<GridOrdering::XYZ, false, c_stateB, subGroupSize>();
 191     pmeGpuProgram->solveXYZEnergyKernelB =
 192             new PmeSolveKernel<GridOrdering::XYZ, true, c_stateB, subGroupSize>();
 193     pmeGpuProgram->solveYZXKernelB =
 194             new PmeSolveKernel<GridOrdering::YZX, false, c_stateB, subGroupSize>();
 195     pmeGpuProgram->solveYZXEnergyKernelB =
 196             new PmeSolveKernel<GridOrdering::YZX, true, c_stateB, subGroupSize>();
 197 }
 198
 199 PmeGpuProgramImpl::PmeGpuProgramImpl(const DeviceContext& deviceContext) :
 200     deviceContext_(deviceContext)
 201 {
 202     // kernel parameters
 203     warpSize_             = subGroupSizeFromVendor(deviceContext.deviceInfo());
 204     spreadWorkGroupSize   = c_spreadMaxWarpsPerBlock * warpSize_;
 205     solveMaxWorkGroupSize = c_solveMaxWarpsPerBlock * warpSize_;
 206     gatherWorkGroupSize   = c_gatherMaxWarpsPerBlock * warpSize_;
 207
 208     switch (warpSize_)
 209     {
 210 #if GMX_SYCL_DPCPP
 211         case 16: setKernelPointers<16>(this); break;
 212 #elif GMX_SYCL_HIPSYCL
 213         case 32: setKernelPointers<32>(this); break;
 214         case 64: setKernelPointers<64>(this); break;
 215 #endif
 216         default: GMX_RELEASE_ASSERT(false, "Invalid sub group size");
 217     }
 218 }
 219
 220 PmeGpuProgramImpl::~PmeGpuProgramImpl()
 221 {
 222     delete splineKernelSingle;
 223     delete splineKernelThPerAtom4Single;
 224     delete spreadKernelSingle;
 225     delete spreadKernelThPerAtom4Single;
 226     delete splineAndSpreadKernelSingle;
 227     delete splineAndSpreadKernelThPerAtom4Single;
 228     delete splineAndSpreadKernelWriteSplinesSingle;
 229     delete splineAndSpreadKernelWriteSplinesThPerAtom4Single;
 230     delete splineKernelDual;
 231     delete splineKernelThPerAtom4Dual;
 232     delete spreadKernelDual;
 233     delete spreadKernelThPerAtom4Dual;
 234     delete splineAndSpreadKernelDual;
 235     delete splineAndSpreadKernelThPerAtom4Dual;
 236     delete splineAndSpreadKernelWriteSplinesDual;
 237     delete splineAndSpreadKernelWriteSplinesThPerAtom4Dual;
 238     delete gatherKernelSingle;
 239     delete gatherKernelThPerAtom4Single;
 240     delete gatherKernelReadSplinesSingle;
 241     delete gatherKernelReadSplinesThPerAtom4Single;
 242     delete gatherKernelDual;
 243     delete gatherKernelThPerAtom4Dual;
 244     delete gatherKernelReadSplinesDual;
 245     delete gatherKernelReadSplinesThPerAtom4Dual;
 246     delete solveYZXKernelA;
 247     delete solveXYZKernelA;
 248     delete solveYZXEnergyKernelA;
 249     delete solveXYZEnergyKernelA;
 250     delete solveYZXKernelB;
 251     delete solveXYZKernelB;
 252     delete solveYZXEnergyKernelB;
 253     delete solveXYZEnergyKernelB;
 254 }