# # This file is part of the GROMACS molecular simulation package. # # Copyright (c) 2012,2013,2014,2015,2016 by the GROMACS development team. # Copyright (c) 2017,2018,2019,2020,2021, 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. # The earliest version of the CUDA toolkit that supports c++17 is 11.0 set(REQUIRED_CUDA_VERSION 11.0) set(REQUIRED_CUDA_COMPUTE_CAPABILITY 3.0) set(GMX_GPU_CUDA ON) option(GMX_CLANG_CUDA "Use clang for CUDA" OFF) if(GMX_DOUBLE) message(FATAL_ERROR "CUDA acceleration is not available in double precision") endif() find_package(CUDA ${REQUIRED_CUDA_VERSION} REQUIRED) # 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 # DEVICE_COMPILER_FLAGS - [output variable] device flags for the compiler # HOST_COMPILER_FLAGS - [output variable] host flags for the compiler, if propagated # macro(get_cuda_compiler_info COMPILER_INFO DEVICE_COMPILER_FLAGS HOST_COMPILER_FLAGS) if(NOT GMX_CLANG_CUDA) 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_${_build_type}}") if(CUDA_PROPAGATE_HOST_FLAGS) set(${HOST_COMPILER_FLAGS} BUILD_CXXFLAGS) else() set(${HOST_COMPILER_FLAGS} "") endif() SET(${DEVICE_COMPILER_FLAGS} "${CUDA_NVCC_FLAGS}${CUDA_NVCC_FLAGS_${_build_type}}") else() SET(${COMPILER_INFO} "N/A") SET(${COMPILER_FLAGS} "N/A") endif() endif() else() # CXX compiler is the CUDA compiler set(${COMPILER_INFO} "${CMAKE_CXX_COMPILER} ${CMAKE_CXX_COMPILER_ID} ${CMAKE_CXX_COMPILER_VERSION}") # there are some extra flags set(${COMPILER_FLAGS} "${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${_build_type}} ${GMX_CUDA_CLANG_FLAGS}") endif() endmacro () if(GMX_CLANG_CUDA) include(gmxManageClangCudaConfig) list(APPEND GMX_EXTRA_LIBRARIES ${GMX_CUDA_CLANG_LINK_LIBS}) link_directories("${GMX_CUDA_CLANG_LINK_DIRS}") else() # Using NVIDIA compiler if(NOT CUDA_NVCC_EXECUTABLE) message(FATAL_ERROR "nvcc is required for a CUDA build, please set CUDA_TOOLKIT_ROOT_DIR appropriately") endif() # set up nvcc options include(gmxManageNvccConfig) endif() option(GMX_CUDA_NB_SINGLE_COMPILATION_UNIT "Whether to compile the CUDA non-bonded module using a single compilation unit." OFF) mark_as_advanced(GMX_CUDA_NB_SINGLE_COMPILATION_UNIT)