2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2012, by the GROMACS development team, led by
5 # David van der Spoel, Berk Hess, Erik Lindahl, and including many
6 # others, as listed in the AUTHORS file in the top-level source
7 # directory and at http://www.gromacs.org.
9 # GROMACS is free software; you can redistribute it and/or
10 # modify it under the terms of the GNU Lesser General Public License
11 # as published by the Free Software Foundation; either version 2.1
12 # of the License, or (at your option) any later version.
14 # GROMACS is distributed in the hope that it will be useful,
15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 # Lesser General Public License for more details.
19 # You should have received a copy of the GNU Lesser General Public
20 # License along with GROMACS; if not, see
21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 # If you want to redistribute modifications to GROMACS, please
25 # consider that scientific software is very special. Version
26 # control is crucial - bugs must be traceable. We will be happy to
27 # consider code for inclusion in the official distribution, but
28 # derived work must not be called official GROMACS. Details are found
29 # in the README & COPYING files - if they are missing, get the
30 # official version at http://www.gromacs.org.
32 # To help us fund GROMACS development, we humbly ask that you cite
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 # We need to call find_package even when we've already done the detection/setup
61 if(GMX_GPU OR GMX_GPU_AUTO)
62 # We support CUDA >=v3.2 on *nix, but <= v4.1 doesn't work with MSVC
64 find_package(CUDA 4.1)
66 find_package(CUDA 3.2)
70 # Depending on the current vale of GMX_GPU and GMX_GPU_AUTO:
71 # - OFF, FALSE: Will skip this detection/setup.
72 # - OFF, TRUE : Will keep GMX_GPU=OFF if no CUDA is detected, but will assemble
73 # a warning message which will be issued at the end of the
74 # configuration if GPU(s) were found in the build system.
75 # - ON , FALSE: The user requested GPU builds, will require CUDA and will fail
76 # if it is not available.
77 # - ON , TRUE : Can't happen (GMX_GPU=ON can only be user-set at this point)
78 if(GMX_GPU OR GMX_GPU_AUTO AND NOT GMX_GPU_DETECTION_DONE)
79 if (EXISTS ${CUDA_TOOLKIT_ROOT_DIR})
80 set(CUDA_FOUND TRUE CACHE INTERNAL "Whether the CUDA toolkit was found" FORCE)
82 set(CUDA_FOUND FALSE CACHE INTERNAL "Whether the CUDA toolkit was found" FORCE)
85 # assemble warning/error message
86 if (GMX_DETECT_GPU_AVAILABLE)
88 ${GMX_DETECT_GPU_COUNT} NVIDIA GPU(s) found in the system")
91 if (NOT GMX_DETECT_GPU_INFO STREQUAL "")
93 foreach(gpu ${GMX_DETECT_GPU_INFO})
99 # TODO remove the second part of the message when we'll have compute
100 # capability information from the detection.
102 Compute capability information not available, consult the NVIDIA website:
103 https://developer.nvidia.com/cuda-gpus
107 set(CUDA_NOTFOUND_MESSAGE "
108 mdrun supports native GPU acceleration on NVIDIA hardware with compute
109 capability >=2.0. This requires the NVIDIA CUDA library, which was not
110 found; the location can be hinted by setting CUDA_TOOLKIT_ROOT_DIR as
111 a CMake option (It does not work as an environment variable).
112 The typical location would be /usr/local/cuda[-version].
113 Note that CPU or GPU acceleration can be selected at runtime!
120 # Disable GPU acceleration in auto mode
121 message(STATUS "Disabling native GPU acceleration")
122 set_property(CACHE GMX_GPU PROPERTY VALUE OFF)
123 set(CUDA_NOTFOUND_AUTO ON)
125 # the user requested CUDA, but it wasn't found
126 message(FATAL_ERROR "${CUDA_NOTFOUND_MESSAGE}")
130 message(STATUS "Enabling native GPU acceleration")
131 set_property(CACHE GMX_GPU PROPERTY VALUE ON)
133 endif() # NOT CUDA_FOUND
135 # Annoyingly enough, FindCUDA leaves a few variables behind as non-advanced.
136 # We need to mark these advanced outside the conditional, otherwise, if the
137 # user turns GMX_GPU=OFF after a failed cmake pass, these variables will be
138 # left behind in the cache.
139 mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD)
142 # set up nvcc options
143 include(gmxManageNvccConfig)
145 # Version info (semicolon used as line separator) for nvcc.
146 get_nvcc_version_info()
148 # Atomic operations used for polling wait for GPU
149 # (to avoid the cudaStreamSynchronize + ECC bug).
150 # ThreadMPI is now always included. Thus, we don't check for Atomics anymore here.
152 # no OpenMP is no good!
155 To use GPU acceleration efficiently, mdrun requires OpenMP multi-threading.
156 With no OpenMP a single CPU core can be used with a GPU which is not optimal.
157 Note that with MPI multiple processes can be forced to use a single GPU, but this
158 typically inefficient. Note that you need to set both C and C++ compilers that
159 support OpenMP (CC and CXX environment variables, respectively) when using GPUs.")