mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 06:05:29 -04:00
Toolchain: Remove generate_arch_files.sh and update help texts
This commit is contained in:
Ole Schütt
Ole Schütt
parent
2c79fd46c4
commit
00026b9b8e
3 changed files with 20 additions and 547 deletions
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@ -110,7 +110,6 @@ OPTIONS:
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Default = 200
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--target-cpu Compile for the specified target CPU (e.g. haswell or generic), i.e.
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do not optimize for the actual host system which is the default (native).
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--no-arch-files Do not generate arch files.
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--dry-run Write only config files, but don't actually build packages.
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The --enable-FEATURE options follow the rules:
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@ -251,15 +250,13 @@ The --with-PKG options follow the rules:
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FURTHER INSTRUCTIONS
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All packages to be installed locally will be downloaded and built inside
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./build, and then installed into package specific directories inside
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./install.
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./build, and then installed into package specific directories inside ./install.
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Both ./build and ./install are safe to delete, as they contain
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only the files and directories that are generated by this script. However,
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once all the packages are installed, and you compile CP2K using the arch
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files provided by this script, then you must keep ./install in exactly
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the same location as it was first created, as it contains tools and libraries
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your version of CP2K binary will depend on.
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Both ./build and ./install are safe to delete, as they contain only the files
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and directories that are generated by this script. However, once all the
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packages are installed and you compiled CP2K then you must keep ./install in
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exactly the same location as it was first created, as it contains tools and
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libraries your version of CP2K binary will depend on.
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It should be safe to terminate running of this script in the middle of a
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build process. The script will know if a package has been successfully
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@ -374,7 +371,6 @@ fi
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# default enable options
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dry_run="__FALSE__"
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no_arch_files="__FALSE__"
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enable_tsan="__FALSE__"
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enable_opencl="__FALSE__"
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enable_cuda="__FALSE__"
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@ -517,9 +513,6 @@ while [ $# -ge 1 ]; do
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user_input="${1#*=}"
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export LIBINT_LMAX="${user_input}"
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;;
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--no-arch-files)
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no_arch_files="__TRUE__"
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;;
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--dry-run)
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dry_run="__TRUE__"
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;;
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@ -1056,9 +1049,20 @@ else
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./scripts/stage7/install_stage7.sh
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./scripts/stage8/install_stage8.sh
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./scripts/stage9/install_stage9.sh
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if [ "${no_arch_files}" = "__FALSE__" ]; then
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./scripts/generate_arch_files.sh
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fi
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cat << EOF
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========================== usage =========================
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Done!
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To use the installed tools and libraries and cp2k version
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compiled with it you will first need to execute at the prompt:
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source ${SETUPFILE}
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To build CP2K you should change directory:
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cd cp2k/
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cmake -S . -B build -DCP2K_USE_EVERYTHING=ON
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cmake --build build -j 32
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See also https://manual.cp2k.org/trunk/getting-started/build-from-source.html
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EOF
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fi
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#EOF
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@ -1,18 +0,0 @@
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CC = ${CC_arch}
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CXX = ${CXX_arch}
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AR = ar -r
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FC = ${FC_arch}
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LD = ${LD_arch}
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#
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DFLAGS = ${DFLAGS}
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#
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WFLAGS = ${WFLAGS}
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#
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FCDEBFLAGS = ${FCDEBFLAGS}
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CFLAGS = ${CFLAGS}
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CXXFLAGS = ${CXXFLAGS}
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FCFLAGS = ${FCFLAGS}
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#
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LDFLAGS = ${LDFLAGS}
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LDFLAGS_C = ${LDFLAGS_C}
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LIBS = ${LIBS}
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@ -1,513 +0,0 @@
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#!/bin/bash -e
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# TODO: Review and if possible fix shellcheck errors.
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# shellcheck disable=all
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[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
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SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
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source "${SCRIPT_DIR}"/common_vars.sh
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source "${SCRIPT_DIR}"/tool_kit.sh
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source "${SCRIPT_DIR}"/signal_trap.sh
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source "${INSTALLDIR}"/toolchain.conf
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source "${INSTALLDIR}"/toolchain.env
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# ------------------------------------------------------------------------
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# generate arch file for compiling cp2k
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# ------------------------------------------------------------------------
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echo "==================== generating arch files ===================="
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echo "arch files can be found in the ${INSTALLDIR}/arch subdirectory"
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! [ -f "${INSTALLDIR}/arch" ] && mkdir -p ${INSTALLDIR}/arch
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cd ${INSTALLDIR}/arch
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# -------------------------
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# set compiler flags
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# -------------------------
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# need to switch between FC and MPICC etc in arch file, but cannot use
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# same variable names, so use _arch suffix
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CC_arch="IF_MPI(${MPICC}|${CC})"
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CXX_arch="IF_MPI(${MPICXX}|${CXX})"
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FC_arch="IF_MPI(${MPIFC}|${FC})"
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LD_arch="IF_MPI(${MPIFC}|${FC})"
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# we always want good line information and backtraces
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if [ "${with_intel}" != "__DONTUSE__" ]; then
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if [ "${TARGET_CPU}" = "native" ]; then
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BASEFLAGS="-fPIC -fp-model=precise -g -qopenmp -traceback -xHost"
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elif [ "${TARGET_CPU}" = "generic" ]; then
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BASEFLAGS="-fPIC -fp-model=precise -g -mtune=${TARGET_CPU} -qopenmp -traceback"
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else
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BASEFLAGS="-fPIC -fp-model=precise -g -march=${TARGET_CPU} -mtune=${TARGET_CPU} -qopenmp -traceback"
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fi
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OPT_FLAGS="-O2 -funroll-loops"
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LDFLAGS_C="-nofor-main"
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elif [ "${with_amd}" != "__DONTUSE__" ]; then
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if [ "${TARGET_CPU}" = "generic" ]; then
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BASEFLAGS="-fPIC -fopenmp -g -mtune=${TARGET_CPU}"
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else
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BASEFLAGS="-fPIC -fopenmp -g -march=${TARGET_CPU} -mtune=${TARGET_CPU}"
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fi
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OPT_FLAGS="-O2 -mllvm -enable-newgvn=true"
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LDFLAGS_C="-fno-fortran-main"
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else
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if [ "${TARGET_CPU}" = "generic" ]; then
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BASEFLAGS="-fno-omit-frame-pointer -fopenmp -g -mtune=${TARGET_CPU} IF_ASAN(-fsanitize=address|)"
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else
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BASEFLAGS="-fno-omit-frame-pointer -fopenmp -g -march=${TARGET_CPU} -mtune=${TARGET_CPU} IF_ASAN(-fsanitize=address|)"
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fi
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OPT_FLAGS="-O3 -funroll-loops"
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LDFLAGS_C=""
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fi
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NOOPT_FLAGS="-O1"
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# those flags that do not influence code generation are used always, the others if debug
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if [ "${with_intel}" == "__DONTUSE__" ] && [ "${with_amd}" == "__DONTUSE__" ]; then
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FCDEB_FLAGS="-fbacktrace -ffree-form -fimplicit-none -std=f2008"
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FCDEB_FLAGS_DEBUG="-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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else
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FCDEB_FLAGS=""
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FCDEB_FLAGS_DEBUG=""
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fi
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# code coverage generation flags
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COVERAGE_FLAGS="-O1 -coverage -fkeep-static-functions"
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COVERAGE_DFLAGS="-D__NO_ABORT"
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# profile based optimization, see https://www.cp2k.org/howto:pgo
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PROFOPT_FLAGS="\$(PROFOPT)"
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# special flags for gfortran
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# https://gcc.gnu.org/onlinedocs/gfortran/Error-and-Warning-Options.html
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# we error out for these warnings (-Werror=uninitialized -Wno-maybe-uninitialized -> error on variables that must be used uninitialized)
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WFLAGS_ERROR="-Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=character-truncation -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized"
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# we just warn for those (that eventually might be promoted to WFLAGSERROR). It is useless to put something here with 100s of warnings.
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WFLAGS_WARN="-Wuninitialized -Wuse-without-only"
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# while here we collect all other warnings, some we'll ignore
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# TODO: -Wpedantic with -std2008 requires us to drop the old MPI-90 interface entirely and SIRIUS (-Wuninitialized) and DBCSR (default initializers) to initialize their types
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WFLAGS_WARNALL="-Wno-pedantic -Wall -Wextra -Wsurprising -Warray-temporaries -Wconversion-extra -Wimplicit-interface -Wimplicit-procedure -Wreal-q-constant -Walign-commons -Wfunction-elimination -Wrealloc-lhs -Wcompare-reals -Wzerotrip"
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# IEEE_EXCEPTIONS dependency
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IEEE_EXCEPTIONS_DFLAGS="-D__HAS_IEEE_EXCEPTIONS"
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# check all of the above flags, filter out incompatible flags for the
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# current version of gcc in use
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if [ "${with_intel}" == "__DONTUSE__" ] && [ "${with_amd}" == "__DONTUSE__" ]; then
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OPT_FLAGS=$(allowed_gfortran_flags $OPT_FLAGS)
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NOOPT_FLAGS=$(allowed_gfortran_flags $NOOPT_FLAGS)
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FCDEB_FLAGS=$(allowed_gfortran_flags $FCDEB_FLAGS)
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FCDEB_FLAGS_DEBUG=$(allowed_gfortran_flags $FCDEB_FLAGS_DEBUG)
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COVERAGE_FLAGS=$(allowed_gfortran_flags $COVERAGE_FLAGS)
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WFLAGS_ERROR=$(allowed_gfortran_flags $WFLAGS_ERROR)
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WFLAGS_WARN=$(allowed_gfortran_flags $WFLAGS_WARN)
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WFLAGS_WARNALL=$(allowed_gfortran_flags $WFLAGS_WARNALL)
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else
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WFLAGS_ERROR=""
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WFLAGS_WARN=""
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WFLAGS_WARNALL=""
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fi
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# check if ieee_exeptions module is available for the current version
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# of gfortran being used
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if ! (check_gfortran_module ieee_exceptions); then
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IEEE_EXCEPTIONS_DFLAGS=""
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fi
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# concatenate the above flags into WFLAGS, FCDEBFLAGS, DFLAGS and
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# finally into FCFLAGS and CFLAGS
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WFLAGS="$WFLAGS_ERROR $WFLAGS_WARN IF_WARNALL(${WFLAGS_WARNALL}|)"
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FCDEBFLAGS="$FCDEB_FLAGS IF_DEBUG($FCDEB_FLAGS_DEBUG|)"
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DFLAGS="${CP_DFLAGS} IF_DEBUG($IEEE_EXCEPTIONS_DFLAGS -D__CHECK_DIAG|) IF_COVERAGE($COVERAGE_DFLAGS|)"
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# language independent flags
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G_CFLAGS="$BASEFLAGS"
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G_CFLAGS="$G_CFLAGS IF_COVERAGE($COVERAGE_FLAGS|IF_DEBUG($NOOPT_FLAGS|$OPT_FLAGS))"
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G_CFLAGS="$G_CFLAGS IF_DEBUG(|$PROFOPT_FLAGS)"
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G_CFLAGS="$G_CFLAGS $CP_CFLAGS"
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if [ "${with_intel}" == "__DONTUSE__" ] && [ "${with_amd}" == "__DONTUSE__" ]; then
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# FCFLAGS, for gfortran
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FCFLAGS="$G_CFLAGS \$(FCDEBFLAGS) \$(WFLAGS) \$(DFLAGS)"
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FCFLAGS+=" IF_MPI($(allowed_gfortran_flags "-fallow-argument-mismatch")|)"
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else
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FCFLAGS="$G_CFLAGS \$(FCDEBFLAGS) \$(WFLAGS) \$(DFLAGS)"
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fi
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# CFLAGS, special flags for gcc
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# TODO: Remove -Wno-vla-parameter after upgrade to gcc 11.3.
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# https://gcc.gnu.org/bugzilla//show_bug.cgi?id=101289
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if [ "${with_intel}" != "__DONTUSE__" ]; then
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CFLAGS="${G_CFLAGS} -std=c17 -Wall \$(DFLAGS)"
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CXXFLAGS="${G_CFLAGS} -std=c++17 -Wall \$(DFLAGS)"
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FCFLAGS="${FCFLAGS} -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free"
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# Suppress warnings and add include path to omp_lib.mod explicitly.
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# No clue why the Intel oneAPI setup script does not include that path (bug?)
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FCFLAGS="${FCFLAGS} -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64"
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elif [ "${with_amd}" != "__DONTUSE__" ]; then
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CFLAGS="$G_CFLAGS -std=c17 -Wall \$(DFLAGS)"
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else
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CFLAGS="${G_CFLAGS} -std=c17 -Wall -Wextra -Wno-vla-parameter -Wno-deprecated-declarations \$(DFLAGS)"
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fi
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# Linker flags
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# About --whole-archive see: https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52590
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STATIC_FLAGS="-static -Wl,--whole-archive -lpthread -Wl,--no-whole-archive"
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# Get unfortunately ignored: -static-libgcc -static-libstdc++ -static-libgfortran
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LDFLAGS="IF_STATIC(${STATIC_FLAGS}|) \$(FCFLAGS) ${CP_LDFLAGS}"
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# Library flags
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# add standard libs
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LIBS="${CP_LIBS} -lstdc++"
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if [ "${with_intel}" == "__DONTUSE__" ] && [ "${with_amd}" == "__DONTUSE__" ]; then
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CXXFLAGS+=" -std=c++17 \$(DFLAGS) -Wno-deprecated-declarations"
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else
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CXXFLAGS+=" -std=c++17 \$(DFLAGS)"
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fi
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# CUDA handling
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if [ "${ENABLE_CUDA}" = __TRUE__ ] && [ "${GPUVER}" != no ]; then
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CUDA_LIBS="-lcudart -lnvrtc -lcuda -lcufft -lcublasLt -lcublas -lrt IF_DEBUG(-lnvToolsExt|)"
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CUDA_DFLAGS="-D__OFFLOAD_CUDA -D__DBCSR_ACC IF_DEBUG(-D__OFFLOAD_PROFILING|)"
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if [ "${with_cusolvermp}" != "__DONTUSE__" ]; then
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CUDA_LIBS+=" -lcusolverMp -lcusolver -lcal -lnvidia-ml"
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CUDA_DFLAGS+=" -D__CUSOLVERMP"
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fi
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LIBS="${LIBS} IF_CUDA(${CUDA_LIBS}|)"
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DFLAGS="IF_CUDA(${CUDA_DFLAGS}|) ${DFLAGS}"
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NVFLAGS="-g -arch sm_${ARCH_NUM} -O3 -allow-unsupported-compiler -Xcompiler='-fopenmp -Wall -Wextra' --std=c++11 \$(DFLAGS)"
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check_command nvcc "cuda"
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check_lib -lcudart "cuda"
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check_lib -lnvrtc "cuda"
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check_lib -lcuda "cuda"
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check_lib -lcufft "cuda"
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check_lib -lcublasLt "cuda"
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check_lib -lcublas "cuda"
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# Set include flags
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CUDA_FLAGS=""
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add_include_from_paths CUDA_FLAGS "cuda.h" $INCLUDE_PATHS
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NVFLAGS+=" ${CUDA_FLAGS}"
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NVCC_TOPDIR="$(dirname $(command -v nvcc))/.."
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CUDA_PATH="${CUDA_PATH:-${CUDA_HOME:-${NVCC_TOPDIR:-/CUDA_HOME-notset}}}"
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CFLAGS+=" IF_CUDA(-I${CUDA_PATH}/include|)"
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CXXFLAGS+=" IF_CUDA(-I${CUDA_PATH}/include|)"
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# Set LD-flags
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CUDA_LDFLAGS=""
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add_lib_from_paths CUDA_LDFLAGS "libcudart.*" $LIB_PATHS
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add_lib_from_paths CUDA_LDFLAGS "libnvrtc.*" $LIB_PATHS
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add_lib_from_paths CUDA_LDFLAGS "libcuda.*" $LIB_PATHS
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add_lib_from_paths CUDA_LDFLAGS "libcufft.*" $LIB_PATHS
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add_lib_from_paths CUDA_LDFLAGS "libcublas.*" $LIB_PATHS
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export CUDA_LDFLAGS="${CUDA_LDFLAGS}"
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LDFLAGS+=" IF_CUDA(${CUDA_LDFLAGS}|)"
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fi
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# HIP handling
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if [ "${ENABLE_HIP}" = __TRUE__ ] && [ "${GPUVER}" != no ]; then
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check_command hipcc "hip"
|
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check_lib -lhipblas "hip"
|
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add_lib_from_paths HIP_LDFLAGS "libhipblas.*" $LIB_PATHS
|
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check_lib -lhipfft "hip"
|
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add_lib_from_paths HIP_LDFLAGS "libhipfft.*" $LIB_PATHS
|
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|
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HIP_INCLUDES="-I${ROCM_PATH}/include"
|
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case "${GPUVER}" in
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Mi50)
|
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check_lib -lamdhip64 "hip"
|
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add_lib_from_paths HIP_LDFLAGS "libamdhip64.*" $LIB_PATHS
|
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check_lib -lhipfft "hip"
|
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add_lib_from_paths HIP_LDFLAGS "libhipfft.*" $LIB_PATHS
|
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check_lib -lrocblas "hip"
|
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add_lib_from_paths HIP_LDFLAGS "librocblas.*" $LIB_PATHS
|
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check_lib -lroctx64 "hip"
|
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add_lib_from_paths HIP_LDFLAGS "libroctx64.*" $LIB_PATHS
|
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check_lib -lroctracer64 "hip"
|
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add_lib_from_paths HIP_LDFLAGS "libroctracer64.*" $LIB_PATHS
|
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HIP_FLAGS+="-fPIE -D__HIP_PLATFORM_AMD__ -g --offload-arch=gfx906 -O3 --std=c++11 -Wall -Wextra \$(DFLAGS)"
|
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LIBS+=" IF_HIP(-lamdhip64 -lhipfft -lhipblas -lrocblas IF_DEBUG(-lroctx64 -lroctracer64|)|)"
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DFLAGS+=" IF_HIP(-D__HIP_PLATFORM_AMD__ -D__OFFLOAD_HIP IF_DEBUG(-D__OFFLOAD_PROFILING|)|) -D__DBCSR_ACC"
|
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CXXFLAGS+=" -std=c++14 -fopenmp -Wall -Wextra"
|
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;;
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Mi100)
|
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check_lib -lamdhip64 "hip"
|
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add_lib_from_paths HIP_LDFLAGS "libamdhip64.*" $LIB_PATHS
|
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check_lib -lhipfft "hip"
|
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add_lib_from_paths HIP_LDFLAGS "libhipfft.*" $LIB_PATHS
|
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check_lib -lrocblas "hip"
|
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add_lib_from_paths HIP_LDFLAGS "librocblas.*" $LIB_PATHS
|
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check_lib -lroctx64 "hip"
|
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add_lib_from_paths HIP_LDFLAGS "libroctx64.*" $LIB_PATHS
|
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check_lib -lroctracer64 "hip"
|
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add_lib_from_paths HIP_LDFLAGS "libroctracer64.*" $LIB_PATHS
|
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HIP_FLAGS+="-fPIE -D__HIP_PLATFORM_AMD__ -g --offload-arch=gfx908 -O3 --std=c++11 -Wall -Wextra \$(DFLAGS)"
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LIBS+=" IF_HIP(-lamdhip64 -lhipfft -lhipblas -lrocblas IF_DEBUG(-lroctx64 -lroctracer64|)|)"
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DFLAGS+=" IF_HIP(-D__HIP_PLATFORM_AMD__ -D__OFFLOAD_HIP IF_DEBUG(-D__OFFLOAD_PROFILING|)|) -D__DBCSR_ACC"
|
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CXXFLAGS+=" -std=c++14 -fopenmp -Wall -Wextra"
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;;
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Mi250)
|
||||
check_lib -lamdhip64 "hip"
|
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add_lib_from_paths HIP_LDFLAGS "libamdhip64.*" $LIB_PATHS
|
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check_lib -lhipfft "hip"
|
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add_lib_from_paths HIP_LDFLAGS "libhipfft.*" $LIB_PATHS
|
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check_lib -lrocblas "hip"
|
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add_lib_from_paths HIP_LDFLAGS "librocblas.*" $LIB_PATHS
|
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check_lib -lroctx64 "hip"
|
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add_lib_from_paths HIP_LDFLAGS "libroctx64.*" $LIB_PATHS
|
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check_lib -lroctracer64 "hip"
|
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add_lib_from_paths HIP_LDFLAGS "libroctracer64.*" $LIB_PATHS
|
||||
HIP_FLAGS+="-fPIE -D__HIP_PLATFORM_AMD__ -g --offload-arch=gfx90a -munsafe-fp-atomics -O3 --std=c++11 -Wall -Wextra \$(DFLAGS)"
|
||||
LIBS+=" IF_HIP(-lamdhip64 -lhipfft -lhipblas -lrocblas IF_DEBUG(-lroctx64 -lroctracer64|)|)"
|
||||
DFLAGS+=" IF_HIP(-D__HIP_PLATFORM_AMD__ -D__OFFLOAD_HIP IF_DEBUG(-D__OFFLOAD_PROFILING|)|) -D__DBCSR_ACC"
|
||||
CXXFLAGS+=" -std=c++14 -fopenmp -Wall -Wextra"
|
||||
;;
|
||||
*)
|
||||
check_command nvcc "cuda"
|
||||
check_lib -lcudart "cuda"
|
||||
check_lib -lnvrtc "cuda"
|
||||
check_lib -lcuda "cuda"
|
||||
check_lib -lcufft "cuda"
|
||||
check_lib -lcublas "cuda"
|
||||
DFLAGS+=" IF_HIP(-D__HIP_PLATFORM_NVIDIA__ -D__HIP_PLATFORM_NVCC__ -D__OFFLOAD_HIP |) -D__DBCSR_ACC"
|
||||
HIP_FLAGS+=" -g -arch sm_${ARCH_NUM} -O3 -Xcompiler='-fopenmp -Wall -Wextra' --std=c++11 \$(DFLAGS)"
|
||||
add_include_from_paths CUDA_CFLAGS "cuda.h" $INCLUDE_PATHS
|
||||
HIP_INCLUDES+=" -I${CUDA_PATH:-${CUDA_HOME:-/CUDA_HOME-notset}}/include"
|
||||
# GCC issues lots of warnings for hip/nvidia_detail/hip_runtime_api.h
|
||||
CFLAGS+=" -Wno-error ${CUDA_CFLAGS}"
|
||||
CXXFLAGS+=" -std=c++14 -Wno-error ${CUDA_CFLAGS}"
|
||||
# Set LD-flags
|
||||
# Multiple definition because of hip/include/hip/nvidia_detail/nvidia_hiprtc.h
|
||||
LDFLAGS+=" -Wl,--allow-multiple-definition"
|
||||
LIBS+=" -lhipfft -lhipblas -lhipfft -lnvrtc -lcudart -lcufft -lcublas -lcuda"
|
||||
add_lib_from_paths HIP_LDFLAGS "libcudart.*" $LIB_PATHS
|
||||
add_lib_from_paths HIP_LDFLAGS "libnvrtc.*" $LIB_PATHS
|
||||
add_lib_from_paths HIP_LDFLAGS "libcuda.*" $LIB_PATHS
|
||||
add_lib_from_paths HIP_LDFLAGS "libcufft.*" $LIB_PATHS
|
||||
add_lib_from_paths HIP_LDFLAGS "libcublas.*" $LIB_PATHS
|
||||
;;
|
||||
esac
|
||||
|
||||
LDFLAGS+=" ${HIP_LDFLAGS}"
|
||||
CFLAGS+=" ${HIP_INCLUDES}"
|
||||
CXXFLAGS+=" ${HIP_INCLUDES}"
|
||||
fi
|
||||
|
||||
# OpenCL handling (GPUVER is not a prerequisite)
|
||||
if [ "${ENABLE_OPENCL}" = __TRUE__ ]; then
|
||||
OPENCL_DFLAGS="-D__DBCSR_ACC"
|
||||
# avoid duplicating FLAGS
|
||||
if [[ "${GPUVER}" == no || ("${ENABLE_CUDA}" != __TRUE__ && "${ENABLE_HIP}" != __TRUE__) ]]; then
|
||||
OPENCL_FLAGS="${CFLAGS} ${OPENCL_DFLAGS} ${DFLAGS}"
|
||||
DFLAGS="IF_OPENCL(${OPENCL_DFLAGS} ${DFLAGS}|)"
|
||||
# Set include flags
|
||||
OPENCL_INCLUDES=""
|
||||
add_include_from_paths -p OPENCL_INCLUDES "CL" $INCLUDE_PATHS
|
||||
if [ -e "${OPENCL_INCLUDES}/CL/cl.h" ]; then
|
||||
OPENCL_FLAGS+=" ${OPENCL_INCLUDES}"
|
||||
fi
|
||||
fi
|
||||
# Append OpenCL library to LIBS
|
||||
LIBOPENCL=$(ldconfig -p 2> /dev/null | grep -m1 OpenCL | rev | cut -d' ' -f1 | rev)
|
||||
if [ -e "${LIBOPENCL}" ]; then
|
||||
echo "Found library ${LIBOPENCL}"
|
||||
LIBS+=" IF_OPENCL(${LIBOPENCL}|)"
|
||||
else
|
||||
LIBS+=" IF_OPENCL(-lOpenCL|)"
|
||||
fi
|
||||
fi
|
||||
|
||||
# -------------------------
|
||||
# generate the arch files
|
||||
# -------------------------
|
||||
|
||||
# generator for CP2K ARCH files
|
||||
gen_arch_file() {
|
||||
# usage: gen_arch_file file_name flags
|
||||
#
|
||||
# If the flags are present they are assumed to be on, otherwise
|
||||
# they switched off
|
||||
require_env ARCH_FILE_TEMPLATE
|
||||
local __filename=$1
|
||||
shift
|
||||
local __flags=$@
|
||||
local __full_flag_list="MPI DEBUG CUDA WARNALL COVERAGE"
|
||||
local __flag=""
|
||||
for __flag in $__full_flag_list; do
|
||||
eval "local __${__flag}=off"
|
||||
done
|
||||
for __flag in $__flags; do
|
||||
eval "__${__flag}=on"
|
||||
done
|
||||
# generate initial arch file
|
||||
cat $ARCH_FILE_TEMPLATE > $__filename
|
||||
# add additional parts
|
||||
if [ "$__CUDA" = "on" ]; then
|
||||
cat << EOF >> $__filename
|
||||
#
|
||||
GPUVER = \${GPUVER}
|
||||
OFFLOAD_CC = \${NVCC}
|
||||
OFFLOAD_FLAGS = \${NVFLAGS}
|
||||
OFFLOAD_TARGET = cuda
|
||||
EOF
|
||||
fi
|
||||
|
||||
if [ "$__HIP" = "on" ]; then
|
||||
cat << EOF >> $__filename
|
||||
#
|
||||
GPUVER = \${GPUVER}
|
||||
OFFLOAD_CC = \${ROCM_PATH}/hip/bin/hipcc
|
||||
OFFLOAD_FLAGS = \${HIP_FLAGS} \${HIP_INCLUDES}
|
||||
OFFLOAD_TARGET = hip
|
||||
EOF
|
||||
fi
|
||||
|
||||
if [ "$__OPENCL" = "on" ]; then
|
||||
cat << EOF >> $__filename
|
||||
#
|
||||
override DBCSR_USE_ACCEL = opencl
|
||||
EOF
|
||||
if [ "${OPENCL_FLAGS}" ]; then
|
||||
cat << EOF >> $__filename
|
||||
OFFLOAD_FLAGS = \${OPENCL_FLAGS}
|
||||
EOF
|
||||
fi
|
||||
fi
|
||||
|
||||
if [ "$__WARNALL" = "on" ]; then
|
||||
cat << EOF >> $__filename
|
||||
#
|
||||
SHELL := bash
|
||||
FC := set -o pipefail && \\\${FC}
|
||||
CC := set -o pipefail && \\\${CC}
|
||||
CXX := set -o pipefail && \\\${CXX}
|
||||
LD := set -o pipefail && \\\${LD}
|
||||
FCLOGPIPE = 2>&1 | tee \\\$(notdir \\\$<).warn
|
||||
EOF
|
||||
fi
|
||||
if [ "$with_gcc" != "__DONTUSE__" ]; then
|
||||
cat << EOF >> $__filename
|
||||
#
|
||||
FYPPFLAGS = -n --line-marker-format=gfortran5
|
||||
EOF
|
||||
fi
|
||||
if [ "${with_intel}" != "__DONTUSE__" ]; then
|
||||
if [ "${with_ifx}" != "__DONTUSE__" ]; then
|
||||
cat << EOF >> $__filename
|
||||
#
|
||||
# IFX workarounds
|
||||
hfx_contraction_methods.o: FCFLAGS += -O1
|
||||
EOF
|
||||
else # IFORT
|
||||
cat << EOF >> $__filename
|
||||
#
|
||||
# IFORT workarounds
|
||||
mp2_optimize_ri_basis.o: FCFLAGS += -O0
|
||||
hfx_contraction_methods.o: FCFLAGS += -O1
|
||||
paw_basis_types.o: FCFLAGS += -O1
|
||||
# ICX workaround (used along with IFORT)
|
||||
grid_dgemm_prepare_pab.o: CFLAGS += -O2
|
||||
EOF
|
||||
fi
|
||||
fi
|
||||
# replace variable values in output file using eval
|
||||
local __TMPL=$(cat $__filename)
|
||||
eval "printf \"${__TMPL}\n\"" > $__filename
|
||||
# pass this to parsers to replace all of the IF_XYZ statements
|
||||
"${SCRIPTDIR}/parse_if.py" -i -f "${__filename}" $__flags
|
||||
echo "Wrote ${INSTALLDIR}/arch/$__filename"
|
||||
}
|
||||
|
||||
rm -f ${INSTALLDIR}/arch/local*
|
||||
# normal production arch files
|
||||
if [ "${with_intel}" != "__DONTUSE__" ] || [ "${with_amd}" != "__DONTUSE__" ]; then
|
||||
gen_arch_file "local.ssmp"
|
||||
gen_arch_file "local.sdbg" DEBUG
|
||||
else
|
||||
gen_arch_file "local.ssmp"
|
||||
gen_arch_file "local_static.ssmp" STATIC
|
||||
gen_arch_file "local.sdbg" DEBUG
|
||||
gen_arch_file "local_asan.ssmp" ASAN
|
||||
gen_arch_file "local_coverage.sdbg" COVERAGE
|
||||
fi
|
||||
arch_vers="ssmp sdbg"
|
||||
|
||||
if [ "$MPI_MODE" != no ]; then
|
||||
if [ "${with_intel}" != "__DONTUSE__" ] || [ "${with_amd}" != "__DONTUSE__" ]; then
|
||||
gen_arch_file "local.psmp" MPI
|
||||
gen_arch_file "local.pdbg" MPI DEBUG
|
||||
else
|
||||
gen_arch_file "local.psmp" MPI
|
||||
gen_arch_file "local.pdbg" MPI DEBUG
|
||||
gen_arch_file "local_asan.psmp" MPI ASAN
|
||||
gen_arch_file "local_static.psmp" MPI STATIC
|
||||
gen_arch_file "local_warn.psmp" MPI WARNALL
|
||||
gen_arch_file "local_coverage.pdbg" MPI COVERAGE
|
||||
fi
|
||||
arch_vers="${arch_vers} psmp pdbg"
|
||||
fi
|
||||
|
||||
# opencl enabled arch files
|
||||
if [ "$ENABLE_OPENCL" = __TRUE__ ]; then
|
||||
gen_arch_file "local_opencl.ssmp" OPENCL
|
||||
gen_arch_file "local_opencl.sdbg" OPENCL DEBUG
|
||||
if [ "$MPI_MODE" != no ]; then
|
||||
gen_arch_file "local_opencl.psmp" OPENCL MPI
|
||||
gen_arch_file "local_opencl.pdbg" OPENCL MPI DEBUG
|
||||
gen_arch_file "local_opencl_warn.psmp" OPENCL MPI WARNALL
|
||||
gen_arch_file "local_coverage_opencl.pdbg" OPENCL MPI COVERAGE
|
||||
fi
|
||||
DBCSR_OPENCL=OPENCL
|
||||
fi
|
||||
|
||||
# cuda enabled arch files
|
||||
if [ "$ENABLE_CUDA" = __TRUE__ ]; then
|
||||
gen_arch_file "local_cuda.ssmp" CUDA ${DBCSR_OPENCL}
|
||||
gen_arch_file "local_cuda.sdbg" CUDA ${DBCSR_OPENCL} DEBUG
|
||||
if [ "$MPI_MODE" != no ]; then
|
||||
gen_arch_file "local_cuda.psmp" CUDA ${DBCSR_OPENCL} MPI
|
||||
gen_arch_file "local_cuda.pdbg" CUDA ${DBCSR_OPENCL} MPI DEBUG
|
||||
gen_arch_file "local_cuda_warn.psmp" CUDA ${DBCSR_OPENCL} MPI WARNALL
|
||||
gen_arch_file "local_coverage_cuda.pdbg" CUDA ${DBCSR_OPENCL} MPI COVERAGE
|
||||
fi
|
||||
fi
|
||||
|
||||
# hip enabled arch files
|
||||
if [ "$ENABLE_HIP" = __TRUE__ ]; then
|
||||
gen_arch_file "local_hip.ssmp" HIP
|
||||
gen_arch_file "local_hip.sdbg" HIP DEBUG
|
||||
if [ "$MPI_MODE" != no ]; then
|
||||
gen_arch_file "local_hip.psmp" HIP MPI
|
||||
gen_arch_file "local_hip.pdbg" HIP MPI DEBUG
|
||||
gen_arch_file "local_hip_warn.psmp" HIP MPI WARNALL
|
||||
gen_arch_file "local_coverage_hip.pdbg" HIP MPI COVERAGE
|
||||
fi
|
||||
fi
|
||||
|
||||
cd "${ROOTDIR}"
|
||||
|
||||
# -------------------------
|
||||
# print out user instructions
|
||||
# -------------------------
|
||||
|
||||
cat << EOF
|
||||
========================== usage =========================
|
||||
Done!
|
||||
Now copy:
|
||||
cp ${INSTALLDIR}/arch/* to the cp2k/arch/ directory
|
||||
To use the installed tools and libraries and cp2k version
|
||||
compiled with it you will first need to execute at the prompt:
|
||||
source ${SETUPFILE}
|
||||
To build CP2K you should change directory:
|
||||
cd cp2k/
|
||||
make -j $(get_nprocs) ARCH=local VERSION="${arch_vers}"
|
||||
|
||||
arch files for GPU enabled CUDA versions are named "local_cuda.*"
|
||||
arch files for GPU enabled HIP versions are named "local_hip.*"
|
||||
arch files for OpenCL (GPU) versions are named "local_opencl.*"
|
||||
arch files for coverage versions are named "local_coverage.*"
|
||||
|
||||
Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers.
|
||||
It is possible to use the provided CP2K arch files as guidance.
|
||||
EOF
|
||||
|
||||
#EOF
|
||||
Loading…
Add table
Add a link
Reference in a new issue