# # This file is part of the GROMACS molecular simulation package. # # Copyright (c) 2012,2013,2014, by the GROMACS development team, led by # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, # and including many others, as listed in the AUTHORS file in the # top-level source directory and at http://www.gromacs.org. # # GROMACS is free software; you can redistribute it and/or # modify it under the terms of the GNU Lesser General Public License # as published by the Free Software Foundation; either version 2.1 # of the License, or (at your option) any later version. # # GROMACS is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU # Lesser General Public License for more details. # # You should have received a copy of the GNU Lesser General Public # License along with GROMACS; if not, see # http://www.gnu.org/licenses, or write to the Free Software Foundation, # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. # # If you want to redistribute modifications to GROMACS, please # consider that scientific software is very special. Version # control is crucial - bugs must be traceable. We will be happy to # consider code for inclusion in the official distribution, but # derived work must not be called official GROMACS. Details are found # in the README & COPYING files - if they are missing, get the # official version at http://www.gromacs.org. # # To help us fund GROMACS development, we humbly ask that you cite # the research papers on the package. Check out http://www.gromacs.org. # If the user did not set GMX_GPU we'll consider this option to be # in "auto" mode meaning that we will: # - search for CUDA and set GMX_GPU=ON we find it # - check whether GPUs are present # - if CUDA is not found but GPUs were detected issue a warning if (NOT DEFINED GMX_GPU) set(GMX_GPU_AUTO TRUE CACHE INTERNAL "GPU acceleration will be selected automatically") endif() option(GMX_GPU "Enable GPU acceleration" OFF) if(GMX_GPU AND GMX_DOUBLE) message(FATAL_ERROR "GPU acceleration is not available in double precision!") endif() if(GMX_GPU_AUTO AND GMX_DOUBLE) message(WARNING "GPU acceleration is not available in double precision, disabled!") set_property(CACHE GMX_GPU PROPERTY VALUE OFF) set_property(CACHE GMX_GPU_AUTO PROPERTY VALUE OFF) endif() # detect GPUs in the build host machine if ((GMX_GPU OR GMX_GPU_AUTO) AND NOT GMX_GPU_DETECTION_DONE) include(gmxDetectGpu) gmx_detect_gpu() endif() # We need to call find_package even when we've already done the detection/setup if(GMX_GPU OR GMX_GPU_AUTO) if(NOT GMX_GPU AND NOT GMX_DETECT_GPU_AVAILABLE) # Stay quiet when detection has occured and found no GPU. # Noise is acceptable when there is a GPU or the user required one. set(FIND_CUDA_QUIETLY QUIET) endif() find_package(CUDA ${REQUIRED_CUDA_VERSION} ${FIND_CUDA_QUIETLY}) # Cmake 2.8.12 (and CMake 3.0) introduced a new bug where the cuda # library dir is added twice as an rpath on APPLE, which in turn causes # the install_name_tool to wreck the binaries when it tries to remove this # path. Since this is set inside the cuda module, we remove the extra rpath # added in the library string - an rpath is not a library anyway, and at # least for Gromacs this works on all CMake versions. This should be # reasonably future-proof, since newer versions of CMake appear to handle # the rpath automatically based on the provided library path, meaning # the explicit rpath specification is no longer needed. if(APPLE AND (CMAKE_VERSION VERSION_GREATER 2.8.11)) foreach(elem ${CUDA_LIBRARIES}) if(elem MATCHES "-Wl,.*") list(REMOVE_ITEM CUDA_LIBRARIES ${elem}) endif() endforeach(elem) endif() endif() # Depending on the current vale of GMX_GPU and GMX_GPU_AUTO: # - OFF, FALSE: Will skip this detection/setup. # - OFF, TRUE : Will keep GMX_GPU=OFF if no CUDA is detected, but will assemble # a warning message which will be issued at the end of the # configuration if GPU(s) were found in the build system. # - ON , FALSE: The user requested GPU build and this requires CUDA, so we will # fail if it is not available. # - ON , TRUE : Can't happen (GMX_GPU=ON can only be user-set at this point) if((GMX_GPU OR GMX_GPU_AUTO) AND NOT GMX_GPU_DETECTION_DONE) if (EXISTS ${CUDA_TOOLKIT_ROOT_DIR}) set(CUDA_FOUND TRUE CACHE INTERNAL "Whether the CUDA toolkit was found" FORCE) else() set(CUDA_FOUND FALSE CACHE INTERNAL "Whether the CUDA toolkit was found" FORCE) endif() # assemble warning/error message if (GMX_DETECT_GPU_AVAILABLE) set(_msg "${GMX_DETECT_GPU_COUNT} NVIDIA GPU(s) found in the system") # append GPU names if (NOT GMX_DETECT_GPU_INFO STREQUAL "") set(_msg "${_msg}:") foreach(gpu ${GMX_DETECT_GPU_INFO}) set(_msg "${_msg} ${gpu}") endforeach() endif() # TODO remove the second part of the message when we'll have compute # capability information from the detection. set(_msg "${_msg} Compute capability information not available, consult the NVIDIA website: https://developer.nvidia.com/cuda-gpus") endif() 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. ${_msg}") unset(_msg) if (NOT CUDA_FOUND) if (GMX_GPU_AUTO) # Disable GPU acceleration in auto mode message(STATUS "No compatible CUDA toolkit found (v4.0+), disabling native GPU acceleration") set_property(CACHE GMX_GPU PROPERTY VALUE OFF) set(CUDA_NOTFOUND_AUTO ON) else() # the user requested CUDA, but it wasn't found message(FATAL_ERROR "${CUDA_NOTFOUND_MESSAGE}") endif() else() if (GMX_GPU_AUTO) message(STATUS "Enabling native GPU acceleration") set_property(CACHE GMX_GPU PROPERTY VALUE ON) endif() endif() # NOT CUDA_FOUND endif() # Annoyingly enough, FindCUDA leaves a few variables behind as non-advanced. # We need to mark these advanced outside the conditional, otherwise, if the # user turns GMX_GPU=OFF after a failed cmake pass, these variables will be # left behind in the cache. mark_as_advanced(CUDA_BUILD_CUBIN CUDA_BUILD_EMULATION CUDA_SDK_ROOT_DIR CUDA_VERBOSE_BUILD) if(NOT GMX_GPU) mark_as_advanced(CUDA_TOOLKIT_ROOT_DIR) endif() # Try to execute ${CUDA_NVCC_EXECUTABLE} --version and set the output # (or an error string) in the argument variable. # Note that semicolon is used as separator for nvcc. # # Parameters: # COMPILER_INFO - [output variable] string with compiler path, ID and # some compiler-provided information # COMPILER_FLAGS - [output variable] flags for the compiler # macro(get_cuda_compiler_info COMPILER_INFO COMPILER_FLAGS) if(CUDA_NVCC_EXECUTABLE) # Get the nvcc version string. This is multi-line, but since it is only 4 lines # and might change in the future it is better to store than trying to parse out # the version from the current format. execute_process(COMMAND ${CUDA_NVCC_EXECUTABLE} --version RESULT_VARIABLE _nvcc_version_res OUTPUT_VARIABLE _nvcc_version_out ERROR_VARIABLE _nvcc_version_err OUTPUT_STRIP_TRAILING_WHITESPACE) if (${_nvcc_version_res} EQUAL 0) # Fix multi-line mess: Replace newline with ";" so we can use it in a define string(REPLACE "\n" ";" _nvcc_info_singleline ${_nvcc_version_out}) SET(${COMPILER_INFO} "${CUDA_NVCC_EXECUTABLE} ${_nvcc_info_singleline}") string(TOUPPER ${CMAKE_BUILD_TYPE} _build_type) SET(_compiler_flags "${CUDA_NVCC_FLAGS_${_build_type}}") if(CUDA_PROPAGATE_HOST_FLAGS) string(REGEX REPLACE "[ ]+" ";" _cxx_flags_nospace "${BUILD_CXXFLAGS}") endif() SET(${COMPILER_FLAGS} "${CUDA_NVCC_FLAGS}${CUDA_NVCC_FLAGS_${_build_type}}; ${_cxx_flags_nospace}") else() SET(${COMPILER_INFO} "N/A") SET(${COMPILER_FLAGS} "N/A") endif() endif() endmacro () macro(gmx_gpu_setup) # set up nvcc options include(gmxManageNvccConfig) # Atomic operations used for polling wait for GPU # (to avoid the cudaStreamSynchronize + ECC bug). # ThreadMPI is now always included. Thus, we don't check for Atomics anymore here. # no OpenMP is no good! if(NOT GMX_OPENMP) 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.") endif() endmacro()