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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 # We need to call find_package even when we've already done the detection/setup
61 if(GMX_GPU OR GMX_GPU_AUTO)
62 if(NOT GMX_GPU AND NOT GMX_DETECT_GPU_AVAILABLE)
63 # Stay quiet when detection has occured and found no GPU.
64 # Noise is acceptable when there is a GPU or the user required one.
65 set(FIND_CUDA_QUIETLY QUIET)
67 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
69 find_package(CUDA 4.1 ${FIND_CUDA_QUIETLY})
71 find_package(CUDA 3.2 ${FIND_CUDA_QUIETLY})
75 # Depending on the current vale of GMX_GPU and GMX_GPU_AUTO:
76 # - OFF, FALSE: Will skip this detection/setup.
77 # - OFF, TRUE : Will keep GMX_GPU=OFF if no CUDA is detected, but will assemble
78 # a warning message which will be issued at the end of the
79 # configuration if GPU(s) were found in the build system.
80 # - ON , FALSE: The user requested GPU build and this requires CUDA, so we will
81 # fail if it is not available.
82 # - ON , TRUE : Can't happen (GMX_GPU=ON can only be user-set at this point)
83 if((GMX_GPU OR GMX_GPU_AUTO) AND NOT GMX_GPU_DETECTION_DONE)
84 if (EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
85 set(CUDA_FOUND TRUE CACHE INTERNAL "Whether the CUDA toolkit was found" FORCE)
87 set(CUDA_FOUND FALSE CACHE INTERNAL "Whether the CUDA toolkit was found" FORCE)
90 # assemble warning/error message
91 if (GMX_DETECT_GPU_AVAILABLE)
93 ${GMX_DETECT_GPU_COUNT} NVIDIA GPU(s) found in the system")
96 if (NOT GMX_DETECT_GPU_INFO STREQUAL "")
98 foreach(gpu ${GMX_DETECT_GPU_INFO})
104 # TODO remove the second part of the message when we'll have compute
105 # capability information from the detection.
107 Compute capability information not available, consult the NVIDIA website:
108 https://developer.nvidia.com/cuda-gpus
112 set(CUDA_NOTFOUND_MESSAGE "
113 mdrun supports native GPU acceleration on NVIDIA hardware with compute
114 capability >=2.0 (Fermi or later). This requires the NVIDIA CUDA toolkit,
115 which was not found. Its location can be hinted by setting the
116 CUDA_TOOLKIT_ROOT_DIR CMake option (does not work as an environment variable).
117 The typical location would be /usr/local/cuda[-version].
118 Note that CPU or GPU acceleration can be selected at runtime!
125 # Disable GPU acceleration in auto mode
126 message(STATUS "No compatible CUDA toolkit found (v3.2+), disabling native GPU acceleration")
127 set_property(CACHE GMX_GPU PROPERTY VALUE OFF)
128 set(CUDA_NOTFOUND_AUTO ON)
130 # the user requested CUDA, but it wasn't found
131 message(FATAL_ERROR "${CUDA_NOTFOUND_MESSAGE}")
135 message(STATUS "Enabling native GPU acceleration")
136 set_property(CACHE GMX_GPU PROPERTY VALUE ON)
138 endif() # NOT CUDA_FOUND
140 # Annoyingly enough, FindCUDA leaves a few variables behind as non-advanced.
141 # We need to mark these advanced outside the conditional, otherwise, if the
142 # user turns GMX_GPU=OFF after a failed cmake pass, these variables will be
143 # left behind in the cache.
144 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
146 mark_as_advanced(CUDA_TOOLKIT_ROOT_DIR)
150 # set up nvcc options
151 include(gmxManageNvccConfig)
153 # Version info (semicolon used as line separator) for nvcc.
154 get_nvcc_version_info()
156 # Atomic operations used for polling wait for GPU
157 # (to avoid the cudaStreamSynchronize + ECC bug).
158 # ThreadMPI is now always included. Thus, we don't check for Atomics anymore here.
160 # no OpenMP is no good!
163 To use GPU acceleration efficiently, mdrun requires OpenMP multi-threading.
164 Without OpenMP a single CPU core can be used with a GPU which is not optimal.
165 Note that with MPI multiple processes can be forced to use a single GPU, but this
166 typically inefficient. Note that you need to set both C and C++ compilers that
167 support OpenMP (CC and CXX environment variables, respectively) when using GPUs.")