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gmxManageLinearAlgebraLibraries.cmake
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#
# This file is part of the GROMACS molecular simulation package.
#
# Copyright 2013- The GROMACS Authors
# and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
# Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
#
# 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
# https://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 https://www.gromacs.org.
#
# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out https://www.gromacs.org.
# Helper macro for the function below. We treat BLAS and LAPACK the same
# way, so there's no reason to duplicate the logic for them
#
# MESSSAGE_TEXT variable is accumulated while checks for these
# libraries fail, but the message is only emitted if we are forced to
# fall back on the internal version.
#
# Arguments should be:
# name "BLAS" or "LAPACK"
# function_in_library the name of a function to use in a linking test of that library
macro(manage_linear_algebra_library name function_in_library)
set(_library_was_found 0)
# We could consider printing status messages at the beginning and
# end, which would require caching whether the previous provider
# was user/MKL/external/internal. It's possible (we do it for
# FFT), but the number of times the user changes these is pretty
# low, so let's solve that one in main branch when we have
# better CMake gear to support it.
if(GMX_EXTERNAL_${name} OR NOT DEFINED GMX_EXTERNAL_${name})
set(_find_quietly FALSE)
gmx_check_if_changed(_user_var_changed GMX_${name}_USER)
if (NOT DEFINED GMX_EXTERNAL_${name})
set(_user_var_changed TRUE)
endif()
if(DEFINED GMX_EXTERNAL_${name} AND NOT _user_var_changed)
set(_find_quietly TRUE)
endif()
set(_message_text)
# Check for user-specified libraries if external libraries have
# been specified (which is the default).
if(GMX_${name}_USER)
set(_libraries_to_link ${GMX_${name}_USER})
set(_library_was_found 1)
if(NOT _find_quietly)
set(CMAKE_REQUIRED_LIBRARIES ${GMX_${name}_USER})
if(_user_var_changed)
unset(_${name}_user_works CACHE)
endif()
message(STATUS "Checking that user ${name} library ${GMX_${name}_USER} works")
check_function_exists(${function_in_library} _${name}_user_works)
if(NOT _${name}_user_works)
message(WARNING "GMX_${name}_USER library ${GMX_${name}_USER} was specified, but it may not provide ${name}. We are proceeding by assuming you know what you are doing and that linking F77-style to this library will work.")
endif()
if(HAVE_LIBMKL)
message(STATUS "MKL and GMX_${name}_USER were both specified. Using the latter for ${name}.")
endif()
endif()
set(GMX_DESCRIBE_${name} "External - user-supplied")
endif()
if(NOT _library_was_found AND HAVE_LIBMKL)
set(CMAKE_REQUIRED_LIBRARIES "${FFT_LIBRARIES}")
set(CMAKE_REQUIRED_FLAGS "${FFT_LINKER_FLAGS}")
check_function_exists(${function_in_library} _${name}_mkl_works)
if(_${name}_mkl_works)
# If we ever need to compile with MKL linear algebra and
# not with FFT supplied by MKL, uncomment the next line
# (and probably tweak other things).
# list(APPEND LINEAR_ALGEBRA_LIBRARIES ${FFT_LINKER_FLAGS} ${FFT_LIBRARIES})
set(_library_was_found 1)
set(GMX_DESCRIBE_${name} "External - MKL")
else()
set(_message_text "Intel's MKL was specified, and it should provide ${name}, but it does not. ")
endif()
endif()
# If detection of ${name} has never run, or none of the preceding
# detection succeeded, try to detect ${name} in the CMake
# detection paths, etc.
if (NOT _library_was_found)
set(${name}_FIND_QUIETLY ${_find_quietly})
# Note that this finds all kinds of system libraries,
# including Apple's Accelerate Framework
find_package(${name})
if (${name}_FOUND)
set(_libraries_to_link ${${name}_LIBRARIES})
set(_library_was_found 1)
set(GMX_DESCRIBE_${name} "External - detected on the system")
endif()
endif()
if (NOT _library_was_found)
if (NOT _find_quietly)
message(STATUS "${_message_text}Using GROMACS built-in ${name}.")
endif()
set(GMX_DESCRIBE_${name} "Internal")
endif()
else()
# GMX_EXTERNAL_${name} is explicitly FALSE
set(GMX_DESCRIBE_${name} "Internal")
endif()
# Default behaviour is to try to use an external library, but fall
# back on the internal one if none is found.
set(GMX_EXTERNAL_${name} ${_library_was_found} CACHE BOOL "Use a ${name} library that is external to GROMACS if possible (ON), or the internal GROMACS one (OFF)")
mark_as_advanced(GMX_EXTERNAL_${name})
# Default behaviour is to use a library found on the system or in
# GROMACS. The user must actively set GMX_${name}_USER if they
# want to specify a library.
gmx_dependent_cache_variable(
GMX_${name}_USER
"Use a ${name} library found on the system (OFF), or a ${name} library supplied by the user (any other value, which is a full path to that ${name} library)"
FILEPATH "" GMX_EXTERNAL_${name})
mark_as_advanced(GMX_${name}_USER)
if(GMX_EXTERNAL_${name})
if (NOT _library_was_found)
message(FATAL_ERROR "You have set GMX_EXTERNAL_${name}=ON to instruct GROMACS to use an external ${name} library, but no external library could be detected.")
endif()
# Actually trigger linking.
list(APPEND LINEAR_ALGEBRA_LIBRARIES ${_libraries_to_link})
else()
# Triggering the compilation of the internal version of the library is handled elsewhere.
endif()
endmacro()
# The default behaviour is to try to detect an "external" BLAS and/or
# LAPACK, perhaps provided by a vendor, use those if found, and
# otherwise fall back on the GROMACS internal implementations of
# these. If the libraries are not in a standard location, the user can
# indicate a search path with CMAKE_PREFIX_PATH.
#
# However, if we are using icpx+mkl (so a build command that includes
# -mkl), then it is probably painful to try to link some other BLAS or
# LAPACK. In that case, we use the BLAS & LAPACK provided by MKL. In
# principle, we could offer a more configurable behaviour if/when
# there is need to (say) use vendor BLAS with MKL for FFTs.
#
# If the vendor BLAS and/or LAPACK have abnormal library names, then
# the default searching procedure will fail (e.g. Issue #771). The
# GMX_(BLAS|LAPACK)_USER variables can be used to indicate the correct
# libraries. If these do not work, a warning is emitted and we try to
# use them anyway, assuming the user knows what they are doing.
# Inputs:
# GMX_EXTERNAL_BLAS user input about whether to detect BLAS
# GMX_EXTERNAL_LAPACK user input about whether to detect LAPACK
# HAVE_LIBMKL true if the build will link to MKL
# FFT_LINKER_FLAGS used iff HAVE_MKL
# FFT_LIBRARIES used iff HAVE_MKL
# GMX_BLAS_USER user input for BLAS libraries to use
# GMX_LAPACK_USER user input for LAPACK libraries to use
#
# This function sets the following cache variables:
# GMX_EXTERNAL_BLAS according to whether external BLAS is being used
# GMX_EXTERNAL_LAPACK according to whether external LAPACK is being used
# GMX_BLAS_USER off = use a system library;
# any other value = full path to the library to use
# GMX_LAPACK_USER off = use a system library;
# any other value = full path to the library to use
#
# This function sets the following variables in its parent scope:
# LINEAR_ALGEBRA_LIBRARIES will be set as required to add libraries required for linear algebra
# GMX_DESCRIBE_BLAS describes the origin of BLAS routines used in GROMACS
# GMX_DESCRIBE_LAPACK describes the origin of LAPACK routines used in GROMACS
#
function(gmxManageLinearAlgebraLibraries)
include(CheckFunctionExists)
# Probably not necessary to unset, but let's be clear about usage.
unset(LINEAR_ALGEBRA_LIBRARIES)
manage_linear_algebra_library(BLAS dgemm_)
set(BLAS_FIND_QUIETLY ON)
manage_linear_algebra_library(LAPACK cheev_)
# Propagate the new local value to the parent scope
set(LINEAR_ALGEBRA_LIBRARIES "${LINEAR_ALGEBRA_LIBRARIES}" PARENT_SCOPE)
set(GMX_DESCRIBE_BLAS ${GMX_DESCRIBE_BLAS} PARENT_SCOPE)
set(GMX_DESCRIBE_LAPACK ${GMX_DESCRIBE_LAPACK} PARENT_SCOPE)
endfunction()
gmxManageLinearAlgebraLibraries()