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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 DeviceContext& deviceContext) :
57 deviceContext_(deviceContext)
59 const DeviceInformation& deviceInfo = deviceContext.deviceInfo();
61 warpSize_ = gmx::ocl::getDeviceWarpSize(deviceContext_.context(), deviceInfo.oclDeviceId);
62 // TODO: for Intel ideally we'd want to set these based on the compiler warp size
63 // but given that we've done no tuning for Intel iGPU, this is as good as anything.
64 spreadWorkGroupSize = std::min(c_spreadMaxWarpsPerBlock * warpSize_, deviceInfo.maxWorkGroupSize);
65 solveMaxWorkGroupSize = std::min(c_solveMaxWarpsPerBlock * warpSize_, deviceInfo.maxWorkGroupSize);
66 gatherWorkGroupSize = std::min(c_gatherMaxWarpsPerBlock * warpSize_, deviceInfo.maxWorkGroupSize);
68 compileKernels(deviceInfo);
71 PmeGpuProgramImpl::~PmeGpuProgramImpl()
73 // TODO: log releasing errors
74 cl_int gmx_used_in_debug stat = 0;
75 stat |= clReleaseKernel(splineAndSpreadKernelSingle);
76 stat |= clReleaseKernel(splineKernelSingle);
77 stat |= clReleaseKernel(spreadKernelSingle);
78 stat |= clReleaseKernel(splineAndSpreadKernelDual);
79 stat |= clReleaseKernel(splineKernelDual);
80 stat |= clReleaseKernel(spreadKernelDual);
81 stat |= clReleaseKernel(gatherKernelSingle);
82 stat |= clReleaseKernel(gatherKernelDual);
83 stat |= clReleaseKernel(solveXYZKernelA);
84 stat |= clReleaseKernel(solveXYZEnergyKernelA);
85 stat |= clReleaseKernel(solveYZXKernelA);
86 stat |= clReleaseKernel(solveYZXEnergyKernelA);
87 stat |= clReleaseKernel(solveXYZKernelB);
88 stat |= clReleaseKernel(solveXYZEnergyKernelB);
89 stat |= clReleaseKernel(solveYZXKernelB);
90 stat |= clReleaseKernel(solveYZXEnergyKernelB);
91 GMX_ASSERT(stat == CL_SUCCESS,
92 gmx::formatString("Failed to release PME OpenCL resources %d: %s",
94 ocl_get_error_string(stat).c_str())
98 /*! \brief Ensure that spread/gather kernels have been compiled to a suitable warp size
100 * On Intel the exec width/warp is decided at compile-time and can be
101 * smaller than the minimum order^2 required in spread/gather ATM which
102 * we need to check for.
104 * Due to the one thread per atom and order=4 implementation
105 * constraints, order^2 threads should execute without synchronization
108 static void checkRequiredWarpSize(cl_kernel kernel, const char* kernelName, const DeviceInformation& deviceInfo)
110 if (deviceInfo.deviceVendor == DeviceVendor::Intel)
112 int kernelWarpSize = gmx::ocl::getKernelWarpSize(kernel, deviceInfo.oclDeviceId);
113 const int minKernelWarpSize = c_pmeGpuOrder * c_pmeGpuOrder;
114 if (kernelWarpSize < minKernelWarpSize)
116 const std::string errorString = gmx::formatString(
117 "PME OpenCL kernels require >=%d execution width, but the %s kernel "
118 "has been compiled for the device %s to a %d width and therefore it can not "
119 "execute correctly.",
122 deviceInfo.device_name,
124 GMX_THROW(gmx::InternalError(errorString));
129 void PmeGpuProgramImpl::compileKernels(const DeviceInformation& deviceInfo)
131 // We might consider storing program as a member variable if it's needed later
132 cl_program program = nullptr;
133 /* Need to catch std::bad_alloc here and during compilation string handling. */
136 /* Here we pass macros and static const int variables defined in include
137 * files outside as macros, to avoid including those files
138 * in the JIT compilation that happens at runtime.
140 const std::string commonDefines = gmx::formatString(
143 "-DthreadsPerAtom=%d "
144 // forwarding from pme_grid.h, used for spline computation table sizes only
145 "-Dc_pmeMaxUnitcellShift=%f "
146 // forwarding PME behavior constants from pme_gpu_constants.h
147 "-Dc_skipNeutralAtoms=%d "
148 "-Dc_virialAndEnergyCount=%d "
149 // forwarding kernel work sizes
150 "-Dc_spreadWorkGroupSize=%zd "
151 "-Dc_solveMaxWorkGroupSize=%zd "
152 "-Dc_gatherWorkGroupSize=%zd "
153 // forwarding from vectypes.h
154 "-DDIM=%d -DXX=%d -DYY=%d -DZZ=%d "
155 // decomposition parameter placeholders
156 "-DwrapX=true -DwrapY=true ",
159 c_pmeGpuOrder * c_pmeGpuOrder,
160 static_cast<float>(c_pmeMaxUnitcellShift),
161 static_cast<int>(c_skipNeutralAtoms),
162 c_virialAndEnergyCount,
164 solveMaxWorkGroupSize,
172 /* TODO when we have a proper MPI-aware logging module,
173 the log output here should be written there */
174 program = gmx::ocl::compileProgram(stderr,
178 deviceContext_.context(),
179 deviceInfo.oclDeviceId,
180 deviceInfo.deviceVendor);
182 catch (gmx::GromacsException& e)
184 e.prependContext(gmx::formatString("Failed to compile PME kernels for GPU #%s\n",
185 deviceInfo.device_name));
189 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
191 constexpr cl_uint expectedKernelCount = 18;
192 // Has to be equal or larger than the number of kernel instances.
193 // If it is not, CL_INVALID_VALUE will be thrown.
194 std::vector<cl_kernel> kernels(expectedKernelCount, nullptr);
195 cl_uint actualKernelCount = 0;
196 cl_int clError = clCreateKernelsInProgram(program, kernels.size(), kernels.data(), &actualKernelCount);
197 if (clError != CL_SUCCESS)
199 const std::string errorString = gmx::formatString(
200 "Failed to create kernels for PME on GPU #%s:\n OpenCL error %d: %s",
201 deviceInfo.device_name,
203 ocl_get_error_string(clError).c_str());
204 GMX_THROW(gmx::InternalError(errorString));
206 kernels.resize(actualKernelCount);
208 std::array<char, 100> kernelNamesBuffer;
209 for (const auto& kernel : kernels)
211 clError = clGetKernelInfo(
212 kernel, CL_KERNEL_FUNCTION_NAME, kernelNamesBuffer.size(), kernelNamesBuffer.data(), nullptr);
213 if (clError != CL_SUCCESS)
215 const std::string errorString = gmx::formatString(
216 "Failed to parse kernels for PME on GPU #%s:\n OpenCL error %d: %s",
217 deviceInfo.device_name,
219 ocl_get_error_string(clError).c_str());
220 GMX_THROW(gmx::InternalError(errorString));
223 // The names below must correspond to those defined in pme_program.cl
224 // TODO use a map with string key instead?
225 if (!strcmp(kernelNamesBuffer.data(), "pmeSplineKernelSingle"))
227 splineKernelSingle = kernel;
229 else if (!strcmp(kernelNamesBuffer.data(), "pmeSplineAndSpreadKernelSingle"))
231 splineAndSpreadKernelSingle = kernel;
232 splineAndSpreadKernelWriteSplinesSingle = kernel;
233 checkRequiredWarpSize(splineAndSpreadKernelSingle, kernelNamesBuffer.data(), deviceInfo);
235 else if (!strcmp(kernelNamesBuffer.data(), "pmeSpreadKernelSingle"))
237 spreadKernelSingle = kernel;
238 checkRequiredWarpSize(spreadKernelSingle, kernelNamesBuffer.data(), deviceInfo);
240 else if (!strcmp(kernelNamesBuffer.data(), "pmeSplineKernelDual"))
242 splineKernelDual = kernel;
244 else if (!strcmp(kernelNamesBuffer.data(), "pmeSplineAndSpreadKernelDual"))
246 splineAndSpreadKernelDual = kernel;
247 splineAndSpreadKernelWriteSplinesDual = kernel;
248 checkRequiredWarpSize(splineAndSpreadKernelDual, kernelNamesBuffer.data(), deviceInfo);
250 else if (!strcmp(kernelNamesBuffer.data(), "pmeSpreadKernelDual"))
252 spreadKernelDual = kernel;
253 checkRequiredWarpSize(spreadKernelDual, kernelNamesBuffer.data(), deviceInfo);
255 else if (!strcmp(kernelNamesBuffer.data(), "pmeGatherKernelSingle"))
257 gatherKernelSingle = kernel;
258 gatherKernelReadSplinesSingle = kernel;
259 checkRequiredWarpSize(gatherKernelSingle, kernelNamesBuffer.data(), deviceInfo);
261 else if (!strcmp(kernelNamesBuffer.data(), "pmeGatherKernelDual"))
263 gatherKernelDual = kernel;
264 gatherKernelReadSplinesDual = kernel;
265 checkRequiredWarpSize(gatherKernelDual, kernelNamesBuffer.data(), deviceInfo);
267 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveYZXKernelA"))
269 solveYZXKernelA = kernel;
271 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveYZXEnergyKernelA"))
273 solveYZXEnergyKernelA = kernel;
275 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveXYZKernelA"))
277 solveXYZKernelA = kernel;
279 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveXYZEnergyKernelA"))
281 solveXYZEnergyKernelA = kernel;
283 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveYZXKernelB"))
285 solveYZXKernelB = kernel;
287 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveYZXEnergyKernelB"))
289 solveYZXEnergyKernelB = kernel;
291 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveXYZKernelB"))
293 solveXYZKernelB = kernel;
295 else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveXYZEnergyKernelB"))
297 solveXYZEnergyKernelB = kernel;
300 clReleaseProgram(program);