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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)
58 // Context creation (which should happen outside of this class: #2522)
59 cl_platform_id platformId = deviceInfo->oclPlatformId;
60 cl_device_id deviceId = deviceInfo->oclDeviceId;
61 cl_context_properties contextProperties[3];
62 contextProperties[0] = CL_CONTEXT_PLATFORM;
63 contextProperties[1] = reinterpret_cast<cl_context_properties>(platformId);
64 contextProperties[2] = 0; /* Terminates the list of properties */
67 context = clCreateContext(contextProperties, 1, &deviceId, nullptr, nullptr, &clError);
68 if (clError != CL_SUCCESS)
70 const std::string errorString = gmx::formatString(
71 "Failed to create context for PME on GPU #%s:\n OpenCL error %d: %s",
72 deviceInfo->device_name, clError, ocl_get_error_string(clError).c_str());
73 GMX_THROW(gmx::InternalError(errorString));
77 warpSize = gmx::ocl::getDeviceWarpSize(context, deviceId);
78 // TODO: for Intel ideally we'd want to set these based on the compiler warp size
79 // but given that we've done no tuning for Intel iGPU, this is as good as anything.
80 spreadWorkGroupSize = std::min(c_spreadMaxWarpsPerBlock * warpSize, deviceInfo->maxWorkGroupSize);
81 solveMaxWorkGroupSize = std::min(c_solveMaxWarpsPerBlock * warpSize, deviceInfo->maxWorkGroupSize);
82 gatherWorkGroupSize = std::min(c_gatherMaxWarpsPerBlock * warpSize, deviceInfo->maxWorkGroupSize);
84 compileKernels(deviceInfo);
87 PmeGpuProgramImpl::~PmeGpuProgramImpl()
89 // TODO: log releasing errors
90 cl_int gmx_used_in_debug stat = 0;
91 stat |= clReleaseKernel(splineAndSpreadKernel);
92 stat |= clReleaseKernel(splineKernel);
93 stat |= clReleaseKernel(spreadKernel);
94 stat |= clReleaseKernel(gatherKernel);
95 stat |= clReleaseKernel(solveXYZKernel);
96 stat |= clReleaseKernel(solveXYZEnergyKernel);
97 stat |= clReleaseKernel(solveYZXKernel);
98 stat |= clReleaseKernel(solveYZXEnergyKernel);
99 stat |= clReleaseContext(context);
100 GMX_ASSERT(stat == CL_SUCCESS,
101 gmx::formatString("Failed to release PME OpenCL resources %d: %s", stat,
102 ocl_get_error_string(stat).c_str())
106 /*! \brief Ensure that spread/gather kernels have been compiled to a suitable warp size
108 * On Intel the exec width/warp is decided at compile-time and can be
109 * smaller than the minimum order^2 required in spread/gather ATM which
110 * we need to check for.
112 static void checkRequiredWarpSize(cl_kernel kernel, const char* kernelName, const DeviceInformation* deviceInfo)
114 if (deviceInfo->deviceVendor == DeviceVendor::Intel)
116 size_t kernelWarpSize = gmx::ocl::getKernelWarpSize(kernel, deviceInfo->oclDeviceId);
118 if (kernelWarpSize < c_pmeSpreadGatherMinWarpSize)
120 const std::string errorString = gmx::formatString(
121 "PME OpenCL kernels require >=%d execution width, but the %s kernel "
122 "has been compiled for the device %s to a %zu width and therefore it can not "
123 "execute correctly.",
124 c_pmeSpreadGatherMinWarpSize, kernelName, deviceInfo->device_name, kernelWarpSize);
125 GMX_THROW(gmx::InternalError(errorString));
130 void PmeGpuProgramImpl::compileKernels(const DeviceInformation* deviceInfo)
132 // We might consider storing program as a member variable if it's needed later
133 cl_program program = nullptr;
134 /* Need to catch std::bad_alloc here and during compilation string handling. */
137 /* Here we pass macros and static const int variables defined in include
138 * files outside as macros, to avoid including those files
139 * in the JIT compilation that happens at runtime.
141 const std::string commonDefines = gmx::formatString(
144 "-DthreadsPerAtom=%d "
145 // forwarding from pme_grid.h, used for spline computation table sizes only
146 "-Dc_pmeMaxUnitcellShift=%f "
147 // forwarding PME behavior constants from pme_gpu_constants.h
149 "-Dc_skipNeutralAtoms=%d "
150 "-Dc_virialAndEnergyCount=%d "
151 // forwarding kernel work sizes
152 "-Dc_spreadWorkGroupSize=%zd "
153 "-Dc_solveMaxWorkGroupSize=%zd "
154 "-Dc_gatherWorkGroupSize=%zd "
155 // forwarding from vectypes.h
156 "-DDIM=%d -DXX=%d -DYY=%d -DZZ=%d "
157 // decomposition parameter placeholders
158 "-DwrapX=true -DwrapY=true ",
159 warpSize, c_pmeGpuOrder, c_pmeSpreadGatherThreadsPerAtom,
160 static_cast<float>(c_pmeMaxUnitcellShift), static_cast<int>(c_usePadding),
161 static_cast<int>(c_skipNeutralAtoms), c_virialAndEnergyCount, spreadWorkGroupSize,
162 solveMaxWorkGroupSize, gatherWorkGroupSize, DIM, XX, YY, ZZ);
165 /* TODO when we have a proper MPI-aware logging module,
166 the log output here should be written there */
167 program = gmx::ocl::compileProgram(stderr, "gromacs/ewald", "pme_program.cl",
168 commonDefines, context, deviceInfo->oclDeviceId,
169 deviceInfo->deviceVendor);
171 catch (gmx::GromacsException& e)
173 e.prependContext(gmx::formatString("Failed to compile PME kernels for GPU #%s\n",
174 deviceInfo->device_name));
178 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
180 constexpr cl_uint expectedKernelCount = 9;
181 // Has to be equal or larger than the number of kernel instances.
182 // If it is not, CL_INVALID_VALUE will be thrown.
183 std::vector<cl_kernel> kernels(expectedKernelCount, nullptr);
184 cl_uint actualKernelCount = 0;
185 cl_int clError = clCreateKernelsInProgram(program, kernels.size(), kernels.data(), &actualKernelCount);
186 if (clError != CL_SUCCESS)
188 const std::string errorString = gmx::formatString(
189 "Failed to create kernels for PME on GPU #%s:\n OpenCL error %d: %s",
190 deviceInfo->device_name, clError, ocl_get_error_string(clError).c_str());
191 GMX_THROW(gmx::InternalError(errorString));
193 kernels.resize(actualKernelCount);
195 std::array<char, 100> kernelNamesBuffer;
196 for (const auto& kernel : kernels)
198 clError = clGetKernelInfo(kernel, CL_KERNEL_FUNCTION_NAME, kernelNamesBuffer.size(),
199 kernelNamesBuffer.data(), nullptr);
200 if (clError != CL_SUCCESS)
202 const std::string errorString = gmx::formatString(
203 "Failed to parse kernels for PME on GPU #%s:\n OpenCL error %d: %s",
204 deviceInfo->device_name, clError, ocl_get_error_string(clError).c_str());
205 GMX_THROW(gmx::InternalError(errorString));
208 // The names below must correspond to those defined in pme_program.cl
209 // TODO use a map with string key instead?
210 if (!strcmp(kernelNamesBuffer.data(), "pmeSplineKernel"))
212 splineKernel = kernel;
214 else if (!strcmp(kernelNamesBuffer.data(), "pmeSplineAndSpreadKernel"))
216 splineAndSpreadKernel = kernel;
217 splineAndSpreadKernelWriteSplines = kernel;
218 checkRequiredWarpSize(splineAndSpreadKernel, kernelNamesBuffer.data(), deviceInfo);
220 else if (!strcmp(kernelNamesBuffer.data(), "pmeSpreadKernel"))
222 spreadKernel = kernel;
223 checkRequiredWarpSize(spreadKernel, kernelNamesBuffer.data(), deviceInfo);
225 else if (!strcmp(kernelNamesBuffer.data(), "pmeGatherKernel"))
227 gatherKernel = kernel;
228 gatherKernelReadSplines = kernel;
229 checkRequiredWarpSize(gatherKernel, kernelNamesBuffer.data(), deviceInfo);
231 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveYZXKernel"))
233 solveYZXKernel = kernel;
235 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveYZXEnergyKernel"))
237 solveYZXEnergyKernel = kernel;
239 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveXYZKernel"))
241 solveXYZKernel = kernel;
243 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveXYZEnergyKernel"))
245 solveXYZEnergyKernel = kernel;
248 clReleaseProgram(program);