Toolchain: Make OpenMP mandatory

tools/toolchain/README.md

@@ -209,8 +209,8 @@ This provides more flexibility.
 ## The IF_XYZ constructs
 
 Due to the fact that `install_cp2k_toolchain.sh` needs to produce
-several different versions of the arch files: `popt`, `psmp`, `pdbg`,
-`sopt`, `ssmp` etc, it will have to resolve different flags for
+several different versions of the arch files: `psmp`, `pdbg`,
+`ssmp`, `sdbg`, etc, it will have to resolve different flags for
 different arch file versions.
 
 The solution used by this script is to use a syntax construct:

tools/toolchain/install_cp2k_toolchain.sh

@@ -120,8 +120,6 @@ The --enable-FEATURE options follow the rules:
                           this option forces the master development version
                           to be installed.
                           Default = no
-  --enable-omp            Turn on OpenMP (threading) support.
-                          Default = yes
   --enable-cuda           Turn on GPU (CUDA) support.
                           Default = no
   --enable-cray           Turn on or off support for CRAY Linux Environment
@@ -338,7 +336,6 @@ dry_run=__FALSE__
 enable_tsan=__FALSE__
 enable_gcc_master=__FALSE__
 enable_libxsmm_master=__FALSE__
-enable_omp=__TRUE__
 if (command -v nvcc >&- 2>&-) ; then
    echo "nvcc found, enabling CUDA by default"
    enable_cuda=__TRUE__
@@ -492,13 +489,6 @@ while [ $# -ge 1 ] ; do
                 exit 1
             fi
             ;;
-        --enable-omp*)
-            enable_omp=$(read_enable $1)
-            if [ $enable_omp = "__INVALID__" ] ; then
-                report_error "invalid value for --enable-omp, please use yes or no"
-                exit 1
-            fi
-            ;;
         --enable-cuda*)
             enable_cuda=$(read_enable $1)
             if [ $enable_cuda = "__INVALID__" ] ; then
@@ -636,7 +626,6 @@ done
 
 # consolidate settings after user input
 export ENABLE_TSAN=$enable_tsan
-export ENABLE_OMP=$enable_omp
 export ENABLE_CUDA=$enable_cuda
 export ENABLE_CRAY=$enable_cray
 [ "$enable_gcc_master" = "__TRUE__" ] && export gcc_ver=master
@@ -776,7 +765,7 @@ mkdir -p "$INSTALLDIR"
 # variables used for generating cp2k ARCH file
 export CP_DFLAGS=''
 export CP_LIBS=''
-export CP_CFLAGS='IF_OMP(-fopenmp|)'
+export CP_CFLAGS='-fopenmp'
 export CP_LDFLAGS="-Wl,--enable-new-dtags"
 
 # ------------------------------------------------------------------------

tools/toolchain/scripts/generate_arch_files.sh

@@ -143,7 +143,7 @@ gen_arch_file() {
     local __filename=$1
     shift
     local __flags=$@
-    local __full_flag_list="MPI OMP DEBUG CUDA WARNALL VALGRIND COVERAGE"
+    local __full_flag_list="MPI DEBUG CUDA WARNALL VALGRIND COVERAGE"
     local __flag=''
     for __flag in $__full_flag_list ; do
         eval "local __${__flag}=off"
@@ -158,7 +158,7 @@ gen_arch_file() {
       cat <<EOF >> $__filename
 #
 CXX         = \${CC}
-CXXFLAGS    = \${CXXFLAGS} -I\\\${CUDA_PATH}/include -std=c++11 IF_OMP(-fopenmp|)
+CXXFLAGS    = \${CXXFLAGS} -I\\\${CUDA_PATH}/include -std=c++11 -fopenmp
 GPUVER      = \${GPUVER}
 NVCC        = \${NVCC}
 NVFLAGS     = \${NVFLAGS}
@@ -187,48 +187,37 @@ EOF
 
 rm -f ${INSTALLDIR}/arch/local*
 # normal production arch files
-    { gen_arch_file "local.sopt" ;          arch_vers="sopt"; }
-    { gen_arch_file "local.sdbg" OMP DEBUG; arch_vers="${arch_vers} sdbg"; }
-[ "$ENABLE_OMP" = __TRUE__ ] && \
-    { gen_arch_file "local.ssmp" OMP;       arch_vers="${arch_vers} ssmp"; }
-[ "$MPI_MODE" != no ] && \
-    { gen_arch_file "local.popt" MPI;       arch_vers="${arch_vers} popt"; }
-[ "$MPI_MODE" != no ] && \
-    { gen_arch_file "local.pdbg" MPI OMP DEBUG; arch_vers="${arch_vers} pdbg"; }
-[ "$MPI_MODE" != no ] && \
-[ "$ENABLE_OMP" = __TRUE__ ] && \
-    { gen_arch_file "local.psmp" MPI OMP;   arch_vers="${arch_vers} psmp"; }
-[ "$MPI_MODE" != no ] && \
-[ "$ENABLE_OMP" = __TRUE__ ] && \
-    gen_arch_file "local_warn.psmp" MPI OMP WARNALL
+gen_arch_file "local.ssmp"
+gen_arch_file "local.sdbg" DEBUG
+arch_vers="ssmp sdbg"
+
+if [ "$MPI_MODE" != no ] ; then
+    gen_arch_file "local.psmp"           MPI
+    gen_arch_file "local.pdbg"           MPI DEBUG
+    gen_arch_file "local_warn.psmp"      MPI WARNALL
+    gen_arch_file "local_coverage.pdbg"  MPI COVERAGE
+    arch_vers="${arch_vers} psmp pdbg"
+fi
+
 # cuda enabled arch files
 if [ "$ENABLE_CUDA" = __TRUE__ ] ; then
-    [ "$ENABLE_OMP" = __TRUE__ ] && \
-      gen_arch_file "local_cuda.ssmp"          CUDA OMP
-    [ "$MPI_MODE" != no ] && \
-    [ "$ENABLE_OMP" = __TRUE__ ] && \
-      gen_arch_file "local_cuda.psmp"          CUDA OMP MPI
-    [ "$ENABLE_OMP" = __TRUE__ ] && \
-      gen_arch_file "local_cuda.sdbg"          CUDA DEBUG OMP
-    [ "$MPI_MODE" != no ] && \
-    [ "$ENABLE_OMP" = __TRUE__ ] && \
-      gen_arch_file "local_cuda.pdbg"          CUDA DEBUG OMP MPI
-    [ "$MPI_MODE" != no ] && \
-    [ "$ENABLE_OMP" = __TRUE__ ] && \
-      gen_arch_file "local_cuda_warn.psmp"     CUDA MPI OMP WARNALL
+    gen_arch_file "local_cuda.ssmp"              CUDA
+    gen_arch_file "local_cuda.sdbg"              CUDA DEBUG
+    if [ "$MPI_MODE" != no ] ; then
+        gen_arch_file "local_cuda.psmp"          CUDA MPI
+        gen_arch_file "local_cuda.pdbg"          CUDA MPI DEBUG
+        gen_arch_file "local_cuda_warn.psmp"     CUDA MPI WARNALL
+        gen_arch_file "local_coverage_cuda.pdbg" CUDA MPI COVERAGE
+    fi
 fi
+
 # valgrind enabled arch files
 if [ "$ENABLE_VALGRIND" = __TRUE__ ] ; then
-      gen_arch_file "local_valgrind.sopt"      VALGRIND OMP
-    [ "$MPI_MODE" != no ] && \
-      gen_arch_file "local_valgrind.popt"      VALGRIND OMP MPI
+    gen_arch_file "local_valgrind.ssmp"          VALGRIND
+    if [ "$MPI_MODE" != no ] ; then
+        gen_arch_file "local_valgrind.psmp"      VALGRIND MPI
+    fi
 fi
-# coverage enabled arch files
-gen_arch_file "local_coverage.sdbg"            COVERAGE OMP
-[ "$MPI_MODE" != no ] && \
-    gen_arch_file "local_coverage.pdbg"        COVERAGE OMP MPI
-[ "$ENABLE_CUDA" = __TRUE__ ] && \
-    gen_arch_file "local_coverage_cuda.pdbg"   COVERAGE OMP MPI CUDA
 
 cd "${ROOTDIR}"
 

tools/toolchain/scripts/install_cosma.sh

@@ -147,15 +147,15 @@ EOF
 export COSMA_CFLAGS="${COSMA_CFLAGS}"
 export COSMA_LDFLAGS="${COSMA_LDFLAGS}"
 export COSMA_CUDA_LDFLAGS="${COSMA_CUDA_LDFLAGS}"
-export CP_DFLAGS="\${CP_DFLAGS} IF_MPI(IF_OMP(-D__COSMA|)|)"
+export CP_DFLAGS="\${CP_DFLAGS} IF_MPI(-D__COSMA|)"
 export CP_CFLAGS="\${CP_CFLAGS} ${COSMA_CFLAGS}"
 export CP_LDFLAGS="\${CP_LDFLAGS} IF_CUDA(${COSMA_CUDA_LDFLAGS}|${COSMA_LDFLAGS})"
 export COSMA_LIBS="${COSMA_LIBS}"
 export COSMA_ROOT="$pkg_install_dir"
 export COSMA_INCLUDE_DIR="$pkg_install_dir/include"
 export PKG_CONFIG_PATH="$PKG_CONFIG_PATH:${COSMA_LIBDIR}/pkgconfig"
 export COSMA_VERSION=${cosma_ver}
-export CP_LIBS="IF_MPI(IF_OMP(${COSMA_LIBS}|)|) \${CP_LIBS}"
+export CP_LIBS="IF_MPI(${COSMA_LIBS}|) \${CP_LIBS}"
 EOF
     cat "${BUILDDIR}/setup_cosma" >> $SETUPFILE
 fi

tools/toolchain/scripts/install_elpa.sh

@@ -15,8 +15,6 @@ source "${INSTALLDIR}"/toolchain.env
 ELPA_CFLAGS=''
 ELPA_LDFLAGS=''
 ELPA_LIBS=''
-ELPA_CFLAGS_OMP=''
-ELPA_LIBS_OMP=''
 # ELPA 2019.05.001 has a parallel build issue, restricting to -j1
 ELPA_MAKEOPTS='-j1'
 
@@ -88,11 +86,10 @@ case "$with_elpa" in
                SSE4_flag=""
                config_flags="--disable-avx --disable-avx2 --disable-sse --disable-sse-assembly"
             fi
-            # non-threaded version
-            mkdir -p obj_no_thread; cd obj_no_thread
+            mkdir -p build; cd build
             ../configure  --prefix="${pkg_install_dir}" \
                           --libdir="${pkg_install_dir}/lib" \
-                          --enable-openmp=no \
+                          --enable-openmp=yes \
                           --enable-shared=no \
                           --enable-static=yes \
                           ${config_flags} \
@@ -105,65 +102,28 @@ case "$with_elpa" in
                           CFLAGS="${CFLAGS} ${MATH_CFLAGS} ${SCALAPACK_CFLAGS} ${AVX_flag} ${FMA_flag} ${SSE4_flag} ${AVX512_flags}" \
                           CXXFLAGS="${CXXFLAGS} ${MATH_CFLAGS} ${SCALAPACK_CFLAGS} ${AVX_flag} ${FMA_flag} ${SSE4_flag} ${AVX512_flags}" \
                           LDFLAGS="-Wl,--enable-new-dtags ${MATH_LDFLAGS} ${SCALAPACK_LDFLAGS} ${cray_ldflags}" \
-                          LIBS="${SCALAPACK_LIBS} $(resolve_string "${MATH_LIBS}")" \
+                          LIBS="${SCALAPACK_LIBS} ${MATH_LIBS}" \
                           >configure.log 2>&1
             make -j $NPROCS ${ELPA_MAKEOPTS} >make.log 2>&1
-            make install > install.log 2>&1
-            cd ..
-            # threaded version
-            if [ "$ENABLE_OMP" = "__TRUE__" ] ; then
-                mkdir -p obj_thread; cd obj_thread
-                ../configure  --prefix="${pkg_install_dir}" \
-                              --libdir="${pkg_install_dir}/lib" \
-                              --enable-openmp=yes \
-                              --enable-shared=no \
-                              --enable-static=yes \
-                              ${config_flags} \
-                              --enable-gpu=${has_GPU} \
-                              --with-cuda-path=${CUDA_PATH} \
-                              FC=${MPIFC} \
-                              CC=${MPICC} \
-                              CXX=${MPICXX} \
-                              FCFLAGS="${FCFLAGS} ${MATH_CFLAGS} ${SCALAPACK_CFLAGS} -ffree-line-length-none ${AVX_flag} ${FMA_flag} ${SSE4_flag} ${AVX512_flags}" \
-                              CFLAGS="${CFLAGS} ${MATH_CFLAGS} ${SCALAPACK_CFLAGS} ${AVX_flag} ${FMA_flag} ${SSE4_flag} ${AVX512_flags}" \
-                              CXXFLAGS="${CXXFLAGS} ${MATH_CFLAGS} ${SCALAPACK_CFLAGS} ${AVX_flag} ${FMA_flag} ${SSE4_flag} ${AVX512_flags}" \
-                              LDFLAGS="-Wl,--enable-new-dtags ${MATH_LDFLAGS} ${SCALAPACK_LDFLAGS} ${cray_ldflags}" \
-                              LIBS="${SCALAPACK_LIBS} $(resolve_string "${MATH_LIBS}" OMP)" \
-                              >configure.log 2>&1
-                make -j $NPROCS ${ELPA_MAKEOPTS} >make.log 2>&1
-                make install >install.log 2>&1
-                cd ..
-            fi
-            cd ..
+            make install >install.log 2>&1
+            cd ../../
             write_checksums "${install_lock_file}" "${SCRIPT_DIR}/$(basename ${SCRIPT_NAME})"
         fi
-        ELPA_CFLAGS="-I'${pkg_install_dir}/include/elpa-${elpa_ver}/modules' -I'${pkg_install_dir}/include/elpa-${elpa_ver}/elpa'"
-        ELPA_CFLAGS_OMP="-I'${pkg_install_dir}/include/elpa_openmp-${elpa_ver}/modules' -I'${pkg_install_dir}/include/elpa_openmp-${elpa_ver}/elpa'"
+        ELPA_CFLAGS="-I'${pkg_install_dir}/include/elpa_openmp-${elpa_ver}/modules' -I'${pkg_install_dir}/include/elpa_openmp-${elpa_ver}/elpa'"
         ELPA_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath='${pkg_install_dir}/lib'"
         ;;
     __SYSTEM__)
         echo "==================== Finding ELPA from system paths ===================="
-        check_lib -lelpa "ELPA"
-        [ "$ENABLE_OMP" = "__TRUE__" ] && check_lib -lelpa_openmp "ELPA threaded version"
+        check_lib -lelpa_openmp "ELPA"
         # get the include paths
-        elpa_include="$(find_in_paths "elpa-*" $INCLUDE_PATHS)"
+        elpa_include="$(find_in_paths "elpa_openmp-*" $INCLUDE_PATHS)"
         if [ "$elpa_include" != "__FALSE__" ] ; then
-            echo "ELPA include directory is found to be $elpa_include"
+            echo "ELPA include directory threaded version is found to be $elpa_include"
             ELPA_CFLAGS="-I'$elpa_include/modules' -I'$elpa_include/elpa'"
         else
-            echo "Cannot find elpa-* from paths $INCLUDE_PATHS"
+            echo "Cannot find elpa_openmp-${elpa_ver} from paths $INCLUDE_PATHS"
             exit 1
         fi
-        if [ "$ENABLE_OMP" = "__TRUE__" ] ; then
-            elpa_include_omp="$(find_in_paths "elpa_openmp-*" $INCLUDE_PATHS)"
-            if [ "$elpa_include_omp" != "__FALSE__" ] ; then
-                echo "ELPA include directory threaded version is found to be $elpa_include_omp"
-                ELPA_CFLAGS_OMP="-I'$elpa_include_omp/modules' -I'$elpa_include_omp/elpa'"
-            else
-                echo "Cannot find elpa_openmp-${elpa_ver} from paths $INCLUDE_PATHS"
-                exit 1
-            fi
-        fi
         # get the lib paths
         add_lib_from_paths ELPA_LDFLAGS "libelpa.*" $LIB_PATHS
         ;;
@@ -175,35 +135,22 @@ case "$with_elpa" in
         check_dir "${pkg_install_dir}/include"
         check_dir "${pkg_install_dir}/lib"
         user_include_path="$pkg_install_dir/include"
-        elpa_include="$(find_in_paths "elpa-*" user_include_path)"
+        elpa_include="$(find_in_paths "elpa_openmp-*" user_include_path)"
         if [ "$elpa_include" != "__FALSE__" ] ; then
-            echo "ELPA include directory is found to be $elpa_include/modules"
+            echo "ELPA include directory threaded version is found to be $elpa_include/modules"
             check_dir "$elpa_include/modules"
             ELPA_CFLAGS="-I'$elpa_include/modules' -I'$elpa_include/elpa'"
         else
-            echo "Cannot find elpa-* from path $user_include_path"
+            echo "Cannot find elpa_openmp-* from path $user_include_path"
             exit 1
         fi
-        if [ "$ENABLE_OMP" = "__TRUE__" ] ; then
-            elpa_include_omp="$(find_in_paths "elpa_openmp-*" user_include_path)"
-            if [ "$elpa_include_omp" != "__FALSE__" ] ; then
-                echo "ELPA include directory threaded version is found to be $elpa_include_omp/modules"
-                check_dir "$elpa_include_omp/modules"
-                ELPA_CFLAGS_OMP="-I'$elpa_include_omp/modules' -I'$elpa_include_omp/elpa'"
-            else
-                echo "Cannot find elpa_openmp-* from path $user_include_path"
-                exit 1
-            fi
-        fi
         ELPA_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath='${pkg_install_dir}/lib'"
         ;;
 esac
 if [ "$with_elpa" != "__DONTUSE__" ] ; then
-    ELPA_LIBS="-lelpa"
-    ELPA_LIBS_OMP="-lelpa_openmp"
+    ELPA_LIBS="-lelpa_openmp"
     cat <<EOF > "${BUILDDIR}/setup_elpa"
 prepend_path CPATH "$elpa_include"
-prepend_path CPATH "$elpa_include_omp"
 EOF
     if [ "$with_elpa" != "__SYSTEM__" ] ; then
         cat <<EOF >> "${BUILDDIR}/setup_elpa"
@@ -219,13 +166,10 @@ EOF
 export ELPA_CFLAGS="${ELPA_CFLAGS}"
 export ELPA_LDFLAGS="${ELPA_LDFLAGS}"
 export ELPA_LIBS="${ELPA_LIBS}"
-export ELPA_CFLAGS_OMP="${ELPA_CFLAGS_OMP}"
-export ELPA_LDFLAGS_OMP="${ELPA_LDFLAGS_OMP}"
-export ELPA_LIBS_OMP="${ELPA_LIBS_OMP}"
 export CP_DFLAGS="\${CP_DFLAGS} IF_MPI(-D__ELPA|)"
-export CP_CFLAGS="\${CP_CFLAGS} IF_MPI(IF_OMP(${ELPA_CFLAGS_OMP}|${ELPA_CFLAGS})|)"
+export CP_CFLAGS="\${CP_CFLAGS} IF_MPI(${ELPA_CFLAGS}|)"
 export CP_LDFLAGS="\${CP_LDFLAGS} IF_MPI(${ELPA_LDFLAGS}|)"
-export CP_LIBS="IF_MPI(IF_OMP(${ELPA_LIBS_OMP}|${ELPA_LIBS})|) \${CP_LIBS}"
+export CP_LIBS="IF_MPI(${ELPA_LIBS}|) \${CP_LIBS}"
 prepend_path PKG_CONFIG_PATH "$pkg_install_dir/lib/pkgconfig"
 export ELPAROOT="$pkg_install_dir"
 export ELPAVERSION="${elpa_ver}"

tools/toolchain/scripts/install_fftw.sh

@@ -17,7 +17,6 @@ source "${INSTALLDIR}"/toolchain.env
 FFTW_CFLAGS=''
 FFTW_LDFLAGS=''
 FFTW_LIBS=''
-FFTW_LIBS_OMP=''
 ! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}"
 cd "${BUILDDIR}"
 
@@ -60,7 +59,7 @@ case "$with_fftw" in
     __SYSTEM__)
         echo "==================== Finding FFTW from system paths ===================="
         check_lib -lfftw3 "FFTW"
-        [ $ENABLE_OMP = "__TRUE__" ] && check_lib -lfftw3_omp "FFTW"
+        check_lib -lfftw3_omp "FFTW"
         [ "$MPI_MODE" != "no" ] && check_lib -lfftw3_mpi "FFTW"
         add_include_from_paths FFTW_CFLAGS "fftw3.h" $INCLUDE_PATHS
         add_lib_from_paths FFTW_LDFLAGS "libfftw3.*" $LIB_PATHS
@@ -77,8 +76,7 @@ case "$with_fftw" in
         ;;
 esac
 if [ "$with_fftw" != "__DONTUSE__" ] ; then
-    FFTW_LIBS="-lfftw3"
-    FFTW_LIBS_OMP="-lfftw3_omp"
+    FFTW_LIBS="-lfftw3 -lfftw3_omp"
     if [ "$with_fftw" != "__SYSTEM__" ] ; then
         cat <<EOF > "${BUILDDIR}/setup_fftw"
 prepend_path LD_LIBRARY_PATH "$pkg_install_dir/lib"
@@ -92,11 +90,10 @@ EOF
 export FFTW_CFLAGS="${FFTW_CFLAGS}"
 export FFTW_LDFLAGS="${FFTW_LDFLAGS}"
 export FFTW_LIBS="${FFTW_LIBS}"
-export FFTW_LIBS_OMP="${FFTW_LIBS_OMP}"
 export CP_DFLAGS="\${CP_DFLAGS} -D__FFTW3 IF_COVERAGE(IF_MPI(|-U__FFTW3)|)"
 export CP_CFLAGS="\${CP_CFLAGS} ${FFTW_CFLAGS}"
 export CP_LDFLAGS="\${CP_LDFLAGS} ${FFTW_LDFLAGS}"
-export CP_LIBS="IF_MPI(-lfftw3_mpi|) ${FFTW_LIBS} IF_OMP(${FFTW_LIBS_OMP}|) \${CP_LIBS}"
+export CP_LIBS="IF_MPI(-lfftw3_mpi|) ${FFTW_LIBS} \${CP_LIBS}"
 prepend_path PKG_CONFIG_PATH "$pkg_install_dir/lib/pkgconfig"
 export FFTW_ROOT="$pkg_install_dir"
 EOF

tools/toolchain/scripts/install_gsl.sh

@@ -81,7 +81,7 @@ EOF
     cat << EOF >> "${BUILDDIR}/setup_gsl"
 export GSL_CFLAGS="${GSL_CFLAGS}"
 export GSL_LDFLAGS="${GSL_LDFLAGS}"
-export CP_DFLAGS="\${CP_DFLAGS} IF_MPI(IF_OMP(-D__GSL|)|)"
+export CP_DFLAGS="\${CP_DFLAGS} IF_MPI(-D__GSL|)"
 export CP_CFLAGS="\${CP_CFLAGS} ${GSL_CFLAGS}"
 export CP_LDFLAGS="\${CP_LDFLAGS} ${GSL_LDFLAGS}"
 export GSL_LIBRARY="-lgsl"
@@ -93,12 +93,12 @@ export PKG_CONFIG_PATH="$PKG_CONFIG_PATH:$pkg_install_dir/lib64/pkgconfig:$pkg_i
 ##########################################################
 #
 # I only include the library when SIRIUS is activated
-# which depends explicitly on MPI and OMP
+# which depends explicitly on MPI
 #
 ##########################################################
 
 
-export CP_LIBS="IF_MPI(IF_OMP(${GSL_LIBS}|)|) \${CP_LIBS}"
+export CP_LIBS="IF_MPI(${GSL_LIBS}|) \${CP_LIBS}"
 EOF
     cat "${BUILDDIR}/setup_gsl" >> $SETUPFILE
 fi