mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 14:15:19 -04:00
685d0dbee4
* More work on cmake * Fix funky libxsmm library order * Fix naming conventions * fix namespace name * Fix libxc include (#6) * Fix cosma * make pretty * Add MPI08 support. Minor cleanups --------- Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
130 lines
7 KiB
CMake
130 lines
7 KiB
CMake
#!-------------------------------------------------------------------------------------------------!
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#! CP2K: A general program to perform molecular dynamics simulations !
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#! Copyright 2000-2023 CP2K developers group <https://cp2k.org> !
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#! !
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#! SPDX-License-Identifier: GPL-2.0-or-later !
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#!-------------------------------------------------------------------------------------------------!
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if(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
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set(CMAKE_Fortran_FLAGS
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"-mtune=native -ffree-line-length-512 -ffree-form -std=f2008 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=conversion -Werror=zerotrip -Wuninitialized -Wno-maybe-uninitialized -Wunused-parameter"
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)
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if(CMAKE_Fortran_COMPILER_VERSION VERSION_GREATER 10)
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set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -fallow-argument-mismatch"
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)# gcc 10+ has this automatically
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endif()
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set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -g -funroll-loops")
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set(CMAKE_Fortran_FLAGS_COVERAGE
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"-O0 -g --coverage -fno-omit-frame-pointer -fcheck=all -ffpe-trap=invalid,zero,overflow -fbacktrace -finit-real=snan -finit-integer=-42 -finit-derived -Werror=realloc-lhs -finline-matmul-limit=0"
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)
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set(CMAKE_Fortran_FLAGS_DEBUG
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"-fbacktrace -ffree-form -fimplicit-none -std=f2008 -fsanitize=leak -fcheck=all,no-array-temps -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan -finit-integer=-42 -Werror=realloc-lhs -finline-matmul-limit=0"
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)
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if((NOT (USE_MPI)) OR (NOT ("${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES
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"Open MPI")))
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set(CMAKE_Fortran_FLAGS_COVERAGE
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"${CMAKE_Fortran_FLAGS_COVERAGE} -fsanitize=leak")
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set(CMAKE_Fortran_FLAGS_DEBUG
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"${CMAKE_Fortran_FLAGS_DEBUG} -fsanitize=leak")
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endif()
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elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
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set(CMAKE_Fortran_FLAGS "-free -stand=f18 -fpp -heap-arrays")
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set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -g")
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set(CMAKE_Fortran_FLAGS_DEBUG "-O2 -debug")
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elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "PGI")
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set(CMAKE_Fortran_FLAGS "-Mfreeform -Mextend -Mallocatable=03"
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)# -Mallocatable=03: enable F2003+ assignment semantics
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set(CMAKE_Fortran_FLAGS_RELEASE "-fast")
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set(CMAKE_Fortran_FLAGS_DEBUG "-g")
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elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "NAG")
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set(CMAKE_Fortran_FLAGS "-f2008 -free -Warn=reallocation -Warn=subnormal")
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set(CMAKE_Fortran_FLAGS_RELEASE "-O2")
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set(CMAKE_Fortran_FLAGS_DEBUG "-g -C")
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if(NOT OpenMP_FOUND)
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set(CMAKE_Fortran_FLAGS_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE} -gline"
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)# -gline is only supported without OpenMP
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set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -C=all"
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)# some checks are not available with OpenMP
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endif()
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elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "Cray")
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set(CMAKE_Fortran_FLAGS "-f free -M3105 -ME7212") # -M3105: hide a
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# false-positive warning
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# about modified loop
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# variables due to loop
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# fusing, promote warning
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# 7212 to an error
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set(CMAKE_Fortran_FLAGS_RELEASE "-O2 -G2")
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set(CMAKE_Fortran_FLAGS_DEBUG "-G2")
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set(CMAKE_Fortran_MODOUT_FLAG "-ef") # override to get lower-case module file
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# names
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else()
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message(
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WARNING
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"\
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Unknown Fortran compiler, trying without any additional (optimization) flags.\n\
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You will most likely have to specify extra options for free-form Fortran 2008 for your compiler!\n\
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Please open an issue at https://github.com/cp2k/dbcsr/issues with the reported compiler name and the required flags."
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)
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message("-- CMAKE_Fortran_COMPILER_ID: " ${CMAKE_Fortran_COMPILER_ID})
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message("-- CMAKE_Fortran_COMPILER full path: " ${CMAKE_Fortran_COMPILER})
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endif()
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if(CMAKE_C_COMPILER_ID STREQUAL "GNU")
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set(CMAKE_C_FLAGS_RELEASE "-O3 -g -funroll-loops -Wall")
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set(CMAKE_C_FLAGS_COVERAGE "-O0 -g --coverage -Wall")
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set(CMAKE_C_FLAGS_DEBUG
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"-O2 -ggdb -Wall -fsanitize=undefined -fsanitize=address -fsanitize-recover=all -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations"
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)
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if((NOT (USE_MPI)) OR (NOT ("${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES
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"Open MPI")))
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set(CMAKE_C_FLAGS_COVERAGE "${CMAKE_C_FLAGS_COVERAGE} -fsanitize=leak")
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set(CMAKE_C_FLAGS_DEBUG "${CMAKE_C_FLAGS_DEBUG} -fsanitize=leak")
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endif()
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elseif(CMAKE_C_COMPILER_ID STREQUAL "Clang")
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set(CMAKE_C_FLAGS_RELEASE "-O3 -funroll-loops")
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set(CMAKE_C_FLAGS_COVERAGE "-O0 -g --coverage")
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set(CMAKE_C_FLAGS_DEBUG "-O1 -g -fno-omit-frame-pointer")
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elseif(CMAKE_C_COMPILER_ID STREQUAL "AppleClang")
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set(CMAKE_C_FLAGS_RELEASE "-O3 -funroll-loops")
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set(CMAKE_C_FLAGS_COVERAGE "-O0 -g --coverage")
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set(CMAKE_C_FLAGS_DEBUG "-O0 -g")
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set(CMAKE_EXE_LINKER_FLAGS_COVERAGE "-lgcov") # Apple's Clang needs an extra
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elseif(CMAKE_C_COMPILER_ID STREQUAL "Intel")
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set(CMAKE_C_FLAGS_RELEASE "-O3 -g")
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set(CMAKE_C_FLAGS_DEBUG "-O0 -debug")
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elseif(CMAKE_C_COMPILER_ID STREQUAL "PGI")
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set(CMAKE_C_FLAGS_RELEASE "-fast")
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set(CMAKE_C_FLAGS_DEBUG "-g")
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elseif(CMAKE_C_COMPILER_ID STREQUAL "Cray")
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set(CMAKE_C_FLAGS_RELEASE "-O3")
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set(CMAKE_C_FLAGS_DEBUG "-G2")
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if(CMAKE_C_COMPILER_VERSION VERSION_LESS 9)
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# prevent deallocation failures due to tcmalloc's free with glibc's
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# aligned_alloc, see https://bugzilla.redhat.com/show_bug.cgi?id=1569391
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set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -h system_alloc")
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set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -h system_alloc")
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set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -h system_alloc")
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# since the detection of the implicitly linked libraries occurs before we
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# can intervene, filter them out again
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list(FILTER CMAKE_C_IMPLICIT_LINK_LIBRARIES EXCLUDE REGEX "tcmalloc")
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list(FILTER CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES EXCLUDE REGEX "tcmalloc")
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endif()
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# OpenACC support with CCE is EOL: causes
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# https://github.com/cp2k/dbcsr/issues/261 eventually check compiler version
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# (similar to -h system_alloc)
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set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -hnoacc -h nomessage=1234")
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set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -hnoacc -h nomessage=1234")
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set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -hnoacc -M1234")
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else()
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message(
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WARNING
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"\
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Unknown C++ compiler, trying without any additional (optimization) flags.\n\
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You may have to specify flags for C++11/14 support manually.\n\
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Please open an issue at https://github.com/cp2k/dbcsr/issues with the reported compiler name and the required flags."
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)
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message("-- CMAKE_C_COMPILER_ID: " ${CMAKE_C_COMPILER_ID})
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message("-- CMAKE_C_COMPILER full path: " ${CMAKE_C_COMPILER})
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endif()
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