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33 # the research papers on the package. Check out http://www.gromacs.org.
35 # If the user did not set GMX_GPU we'll consider this option to be
36 # in "auto" mode meaning that we will:
37 # - search for CUDA and set GMX_GPU=ON we find it
38 # - check whether GPUs are present
39 # - if CUDA is not found but GPUs were detected issue a warning
40 if (NOT DEFINED GMX_GPU)
41 set(GMX_GPU_AUTO TRUE CACHE INTERNAL "GPU acceleration will be selected automatically")
43 option(GMX_GPU "Enable GPU acceleration" OFF)
45 if(GMX_GPU AND GMX_DOUBLE)
46 message(FATAL_ERROR "GPU acceleration is not available in double precision!")
48 if(GMX_GPU_AUTO AND GMX_DOUBLE)
49 message(WARNING "GPU acceleration is not available in double precision, disabled!")
50 set_property(CACHE GMX_GPU PROPERTY VALUE OFF)
51 set_property(CACHE GMX_GPU_AUTO PROPERTY VALUE OFF)
54 # detect GPUs in the build host machine
55 if ((GMX_GPU OR GMX_GPU_AUTO) AND NOT GMX_GPU_DETECTION_DONE)
60 # CMake 3.0-3.1 has a bug in the following case, which breaks
61 # configuration on at least BlueGene/Q. A patch for that bug has been
62 # accepted for upcoming CMake 3.2.
63 if ((NOT CMAKE_VERSION VERSION_LESS "3.0.0") AND
64 (CMAKE_VERSION VERSION_LESS "3.2.0") AND
65 (CMAKE_CROSSCOMPILING AND NOT CMAKE_SYSTEM_PROCESSOR))
66 message(STATUS "Cannot search for CUDA because the CMake find package has a bug. Set a valid CMAKE_SYSTEM_PROCESSOR if you need to detect CUDA")
68 set(CAN_RUN_CUDA_FIND_PACKAGE 1)
71 # We need to call find_package even when we've already done the detection/setup
72 if(GMX_GPU OR GMX_GPU_AUTO AND CAN_RUN_CUDA_FIND_PACKAGE)
73 if(NOT GMX_GPU AND NOT GMX_DETECT_GPU_AVAILABLE)
74 # Stay quiet when detection has occured and found no GPU.
75 # Noise is acceptable when there is a GPU or the user required one.
76 set(FIND_CUDA_QUIETLY QUIET)
78 find_package(CUDA ${REQUIRED_CUDA_VERSION} ${FIND_CUDA_QUIETLY})
80 # Cmake 2.8.12 (and CMake 3.0) introduced a new bug where the cuda
81 # library dir is added twice as an rpath on APPLE, which in turn causes
82 # the install_name_tool to wreck the binaries when it tries to remove this
83 # path. Since this is set inside the cuda module, we remove the extra rpath
84 # added in the library string - an rpath is not a library anyway, and at
85 # least for Gromacs this works on all CMake versions. This should be
86 # reasonably future-proof, since newer versions of CMake appear to handle
87 # the rpath automatically based on the provided library path, meaning
88 # the explicit rpath specification is no longer needed.
89 if(APPLE AND (CMAKE_VERSION VERSION_GREATER 2.8.11))
90 foreach(elem ${CUDA_LIBRARIES})
91 if(elem MATCHES "-Wl,.*")
92 list(REMOVE_ITEM CUDA_LIBRARIES ${elem})
98 # Depending on the current vale of GMX_GPU and GMX_GPU_AUTO:
99 # - OFF, FALSE: Will skip this detection/setup.
100 # - OFF, TRUE : Will keep GMX_GPU=OFF if no CUDA is detected, but will assemble
101 # a warning message which will be issued at the end of the
102 # configuration if GPU(s) were found in the build system.
103 # - ON , FALSE: The user requested GPU build and this requires CUDA, so we will
104 # fail if it is not available.
105 # - ON , TRUE : Can't happen (GMX_GPU=ON can only be user-set at this point)
106 if((GMX_GPU OR GMX_GPU_AUTO) AND NOT GMX_GPU_DETECTION_DONE)
107 if (EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
108 set(CUDA_FOUND TRUE CACHE INTERNAL "Whether the CUDA toolkit was found" FORCE)
110 set(CUDA_FOUND FALSE CACHE INTERNAL "Whether the CUDA toolkit was found" FORCE)
113 # assemble warning/error message
114 if (GMX_DETECT_GPU_AVAILABLE)
115 set(_msg "${GMX_DETECT_GPU_COUNT} NVIDIA GPU(s) found in the system")
118 if (NOT GMX_DETECT_GPU_INFO STREQUAL "")
120 foreach(gpu ${GMX_DETECT_GPU_INFO})
126 # TODO remove the second part of the message when we'll have compute
127 # capability information from the detection.
129 Compute capability information not available, consult the NVIDIA website:
130 https://developer.nvidia.com/cuda-gpus")
133 set(CUDA_NOTFOUND_MESSAGE "mdrun supports native GPU acceleration on NVIDIA hardware with compute capability >= ${REQUIRED_CUDA_COMPUTE_CAPABILITY} (Fermi or later). This requires the NVIDIA CUDA toolkit, which was not found. Its location can be hinted by setting the CUDA_TOOLKIT_ROOT_DIR CMake option (does not work as an environment variable). The typical location would be /usr/local/cuda[-version]. Note that CPU or GPU acceleration can be selected at runtime.
140 # Disable GPU acceleration in auto mode
141 message(STATUS "No compatible CUDA toolkit found (v4.0+), disabling native GPU acceleration")
142 set_property(CACHE GMX_GPU PROPERTY VALUE OFF)
143 set(CUDA_NOTFOUND_AUTO ON)
145 # the user requested CUDA, but it wasn't found
146 message(FATAL_ERROR "${CUDA_NOTFOUND_MESSAGE}")
150 message(STATUS "Enabling native GPU acceleration")
151 set_property(CACHE GMX_GPU PROPERTY VALUE ON)
153 endif() # NOT CUDA_FOUND
155 # Annoyingly enough, FindCUDA leaves a few variables behind as non-advanced.
156 # We need to mark these advanced outside the conditional, otherwise, if the
157 # user turns GMX_GPU=OFF after a failed cmake pass, these variables will be
158 # left behind in the cache.
159 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
161 mark_as_advanced(CUDA_TOOLKIT_ROOT_DIR)
164 # Try to execute ${CUDA_NVCC_EXECUTABLE} --version and set the output
165 # (or an error string) in the argument variable.
166 # Note that semicolon is used as separator for nvcc.
169 # COMPILER_INFO - [output variable] string with compiler path, ID and
170 # some compiler-provided information
171 # COMPILER_FLAGS - [output variable] flags for the compiler
173 macro(get_cuda_compiler_info COMPILER_INFO COMPILER_FLAGS)
174 if(CUDA_NVCC_EXECUTABLE)
176 # Get the nvcc version string. This is multi-line, but since it is only 4 lines
177 # and might change in the future it is better to store than trying to parse out
178 # the version from the current format.
179 execute_process(COMMAND ${CUDA_NVCC_EXECUTABLE} --version
180 RESULT_VARIABLE _nvcc_version_res
181 OUTPUT_VARIABLE _nvcc_version_out
182 ERROR_VARIABLE _nvcc_version_err
183 OUTPUT_STRIP_TRAILING_WHITESPACE)
184 if (${_nvcc_version_res} EQUAL 0)
185 # Fix multi-line mess: Replace newline with ";" so we can use it in a define
186 string(REPLACE "\n" ";" _nvcc_info_singleline ${_nvcc_version_out})
187 SET(${COMPILER_INFO} "${CUDA_NVCC_EXECUTABLE} ${_nvcc_info_singleline}")
188 string(TOUPPER ${CMAKE_BUILD_TYPE} _build_type)
189 SET(_compiler_flags "${CUDA_NVCC_FLAGS_${_build_type}}")
190 if(CUDA_PROPAGATE_HOST_FLAGS)
191 string(REGEX REPLACE "[ ]+" ";" _cxx_flags_nospace "${BUILD_CXXFLAGS}")
193 SET(${COMPILER_FLAGS} "${CUDA_NVCC_FLAGS}${CUDA_NVCC_FLAGS_${_build_type}}; ${_cxx_flags_nospace}")
195 SET(${COMPILER_INFO} "N/A")
196 SET(${COMPILER_FLAGS} "N/A")
202 # set up nvcc options
203 include(gmxManageNvccConfig)
205 # Atomic operations used for polling wait for GPU
206 # (to avoid the cudaStreamSynchronize + ECC bug).
207 # ThreadMPI is now always included. Thus, we don't check for Atomics anymore here.
209 # no OpenMP is no good!
211 message(WARNING "To use GPU acceleration efficiently, mdrun requires OpenMP multi-threading. Without OpenMP a single CPU core can be used with a GPU which is not optimal. Note that with MPI multiple processes can be forced to use a single GPU, but this is typically inefficient. You need to set both C and C++ compilers that support OpenMP (CC and CXX environment variables, respectively) when using GPUs.")