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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 "gromacs/gpu_utils/gmxopencl.h"
47 #include "gromacs/gpu_utils/ocl_compiler.h"
48 #include "gromacs/utility/stringutil.h"
50 #include "pme_gpu_constants.h"
51 #include "pme_gpu_internal.h" // for GridOrdering enum
52 #include "pme_gpu_program_impl.h"
53 #include "pme_gpu_types_host.h"
56 PmeGpuProgramImpl::PmeGpuProgramImpl(const DeviceInformation& deviceInfo, const DeviceContext& deviceContext) :
57 deviceContext_(deviceContext)
60 warpSize = gmx::ocl::getDeviceWarpSize(deviceContext_.context(), deviceInfo.oclDeviceId);
61 // TODO: for Intel ideally we'd want to set these based on the compiler warp size
62 // but given that we've done no tuning for Intel iGPU, this is as good as anything.
63 spreadWorkGroupSize = std::min(c_spreadMaxWarpsPerBlock * warpSize, deviceInfo.maxWorkGroupSize);
64 solveMaxWorkGroupSize = std::min(c_solveMaxWarpsPerBlock * warpSize, deviceInfo.maxWorkGroupSize);
65 gatherWorkGroupSize = std::min(c_gatherMaxWarpsPerBlock * warpSize, deviceInfo.maxWorkGroupSize);
67 compileKernels(deviceInfo);
70 PmeGpuProgramImpl::~PmeGpuProgramImpl()
72 // TODO: log releasing errors
73 cl_int gmx_used_in_debug stat = 0;
74 stat |= clReleaseKernel(splineAndSpreadKernel);
75 stat |= clReleaseKernel(splineKernel);
76 stat |= clReleaseKernel(spreadKernel);
77 stat |= clReleaseKernel(gatherKernel);
78 stat |= clReleaseKernel(solveXYZKernel);
79 stat |= clReleaseKernel(solveXYZEnergyKernel);
80 stat |= clReleaseKernel(solveYZXKernel);
81 stat |= clReleaseKernel(solveYZXEnergyKernel);
82 GMX_ASSERT(stat == CL_SUCCESS,
83 gmx::formatString("Failed to release PME OpenCL resources %d: %s", stat,
84 ocl_get_error_string(stat).c_str())
88 /*! \brief Ensure that spread/gather kernels have been compiled to a suitable warp size
90 * On Intel the exec width/warp is decided at compile-time and can be
91 * smaller than the minimum order^2 required in spread/gather ATM which
92 * we need to check for.
94 static void checkRequiredWarpSize(cl_kernel kernel, const char* kernelName, const DeviceInformation& deviceInfo)
96 if (deviceInfo.deviceVendor == DeviceVendor::Intel)
98 size_t kernelWarpSize = gmx::ocl::getKernelWarpSize(kernel, deviceInfo.oclDeviceId);
100 if (kernelWarpSize < c_pmeSpreadGatherMinWarpSize)
102 const std::string errorString = gmx::formatString(
103 "PME OpenCL kernels require >=%d execution width, but the %s kernel "
104 "has been compiled for the device %s to a %zu width and therefore it can not "
105 "execute correctly.",
106 c_pmeSpreadGatherMinWarpSize, kernelName, deviceInfo.device_name, kernelWarpSize);
107 GMX_THROW(gmx::InternalError(errorString));
112 void PmeGpuProgramImpl::compileKernels(const DeviceInformation& deviceInfo)
114 // We might consider storing program as a member variable if it's needed later
115 cl_program program = nullptr;
116 /* Need to catch std::bad_alloc here and during compilation string handling. */
119 /* Here we pass macros and static const int variables defined in include
120 * files outside as macros, to avoid including those files
121 * in the JIT compilation that happens at runtime.
123 const std::string commonDefines = gmx::formatString(
126 "-DthreadsPerAtom=%d "
127 // forwarding from pme_grid.h, used for spline computation table sizes only
128 "-Dc_pmeMaxUnitcellShift=%f "
129 // forwarding PME behavior constants from pme_gpu_constants.h
131 "-Dc_skipNeutralAtoms=%d "
132 "-Dc_virialAndEnergyCount=%d "
133 // forwarding kernel work sizes
134 "-Dc_spreadWorkGroupSize=%zd "
135 "-Dc_solveMaxWorkGroupSize=%zd "
136 "-Dc_gatherWorkGroupSize=%zd "
137 // forwarding from vectypes.h
138 "-DDIM=%d -DXX=%d -DYY=%d -DZZ=%d "
139 // decomposition parameter placeholders
140 "-DwrapX=true -DwrapY=true ",
141 warpSize, c_pmeGpuOrder, c_pmeSpreadGatherThreadsPerAtom,
142 static_cast<float>(c_pmeMaxUnitcellShift), static_cast<int>(c_usePadding),
143 static_cast<int>(c_skipNeutralAtoms), c_virialAndEnergyCount, spreadWorkGroupSize,
144 solveMaxWorkGroupSize, gatherWorkGroupSize, DIM, XX, YY, ZZ);
147 /* TODO when we have a proper MPI-aware logging module,
148 the log output here should be written there */
149 program = gmx::ocl::compileProgram(stderr, "gromacs/ewald", "pme_program.cl",
150 commonDefines, deviceContext_.context(),
151 deviceInfo.oclDeviceId, deviceInfo.deviceVendor);
153 catch (gmx::GromacsException& e)
155 e.prependContext(gmx::formatString("Failed to compile PME kernels for GPU #%s\n",
156 deviceInfo.device_name));
160 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
162 constexpr cl_uint expectedKernelCount = 9;
163 // Has to be equal or larger than the number of kernel instances.
164 // If it is not, CL_INVALID_VALUE will be thrown.
165 std::vector<cl_kernel> kernels(expectedKernelCount, nullptr);
166 cl_uint actualKernelCount = 0;
167 cl_int clError = clCreateKernelsInProgram(program, kernels.size(), kernels.data(), &actualKernelCount);
168 if (clError != CL_SUCCESS)
170 const std::string errorString = gmx::formatString(
171 "Failed to create kernels for PME on GPU #%s:\n OpenCL error %d: %s",
172 deviceInfo.device_name, clError, ocl_get_error_string(clError).c_str());
173 GMX_THROW(gmx::InternalError(errorString));
175 kernels.resize(actualKernelCount);
177 std::array<char, 100> kernelNamesBuffer;
178 for (const auto& kernel : kernels)
180 clError = clGetKernelInfo(kernel, CL_KERNEL_FUNCTION_NAME, kernelNamesBuffer.size(),
181 kernelNamesBuffer.data(), nullptr);
182 if (clError != CL_SUCCESS)
184 const std::string errorString = gmx::formatString(
185 "Failed to parse kernels for PME on GPU #%s:\n OpenCL error %d: %s",
186 deviceInfo.device_name, clError, ocl_get_error_string(clError).c_str());
187 GMX_THROW(gmx::InternalError(errorString));
190 // The names below must correspond to those defined in pme_program.cl
191 // TODO use a map with string key instead?
192 if (!strcmp(kernelNamesBuffer.data(), "pmeSplineKernel"))
194 splineKernel = kernel;
196 else if (!strcmp(kernelNamesBuffer.data(), "pmeSplineAndSpreadKernel"))
198 splineAndSpreadKernel = kernel;
199 splineAndSpreadKernelWriteSplines = kernel;
200 checkRequiredWarpSize(splineAndSpreadKernel, kernelNamesBuffer.data(), deviceInfo);
202 else if (!strcmp(kernelNamesBuffer.data(), "pmeSpreadKernel"))
204 spreadKernel = kernel;
205 checkRequiredWarpSize(spreadKernel, kernelNamesBuffer.data(), deviceInfo);
207 else if (!strcmp(kernelNamesBuffer.data(), "pmeGatherKernel"))
209 gatherKernel = kernel;
210 gatherKernelReadSplines = kernel;
211 checkRequiredWarpSize(gatherKernel, kernelNamesBuffer.data(), deviceInfo);
213 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveYZXKernel"))
215 solveYZXKernel = kernel;
217 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveYZXEnergyKernel"))
219 solveYZXEnergyKernel = kernel;
221 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveXYZKernel"))
223 solveXYZKernel = kernel;
225 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveXYZEnergyKernel"))
227 solveXYZEnergyKernel = kernel;
230 clReleaseProgram(program);