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Commit 2f2ef3ae authored by Veselin Kolev's avatar Veselin Kolev
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Adding Intel oneAPI / OpenMPI 4 build recipe for cp2k-2022.1

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cp2k/2022/1/cp2k-2022.1-install_spglib.sh.patch 0 → 100644
+ 16
− 0
View file @ 2f2ef3ae
--- scripts/stage7/install_spglib.sh 2022-07-08 23:23:24.000000000 +0300
+++ ../../../install_spglib.sh 2022-09-24 19:59:30.000000000 +0300
@@ -30,9 +30,9 @@
if [ -f spglib-${spglib_ver}.tar.gz ]; then
echo "spglib-${spglib_ver}.tar.gz is found"
else
- download_pkg ${DOWNLOADER_FLAGS} ${spglib_sha256} \
- https://github.com/atztogo/spglib/archive/v${spglib_ver}.tar.gz \
- -o spglib-${spglib_ver}.tar.gz
+ download_pkg_no_checksum ${DOWNLOADER_FLAGS} \
+ -o spglib-${spglib_ver}.tar.gz \
+ https://www.cp2k.org/static/downloads/spglib-${spglib_ver}.tar.gz
fi
echo "Installing from scratch into ${pkg_install_dir}"
cp2k/2022/1/cp2k-2022.1.intel.openmpi.recipe 0 → 100644
+ 61
− 0
View file @ 2f2ef3ae
NAME="cp2k"
MAJOR_VERSION="2022"
MINOR_VERSION="1"
VERSION=${MAJOR_VERSION}.${MINOR_VERSION}
BUILD_DIR=~/build/
cd ${BUILD_DIR}
rm -fr ${BUILD_DIR}/${NAME}-${VERSION}
tar xvf ${NAME}-${VERSION}.tar.gz
export LANG=C
export LC_ALL=C
COMPILER="intel"
MPI="openmpi"
module purge
module load intel
module load compiler/latest
module load cmake/latest
module load libint/2/2.6.0-cp2k-lmax-5-${COMPILER}
module load ${MPI}/4/${COMPILER}/latest
module load gcc/10/latest
cd ${BUILD_DIR}/${NAME}-${VERSION}/tools/toolchain/
patch -p0 < ../../../${NAME}-${VERSION}-install_spglib.sh.patch
./install_cp2k_toolchain.sh --with-openmpi=system --with-cmake=system --with-intel=system --with-libint=system || exit
cp ${BUILD_DIR}/${NAME}-${VERSION}/tools/toolchain/install/arch/* ${BUILD_DIR}/${NAME}-${VERSION}/arch/
cd ${BUILD_DIR}/${NAME}-${VERSION}
patch -p0 < ../${NAME}-${VERSION}.local.ssmp.patch
patch -p0 < ../${NAME}-${VERSION}.local.sdbg.patch
patch -p0 < ../${NAME}-${VERSION}.local.psmp.patch
patch -p0 < ../${NAME}-${VERSION}.local.pdbg.patch
cd ${BUILD_DIR}/${NAME}-${VERSION}/exts
rm -fr dbcsr
git clone --recursive https://github.com/${NAME}/dbcsr.git
cd ${BUILD_DIR}/${NAME}-${VERSION}
make -j 128 ARCH=local VERSION="ssmp sdbg psmp pdbg" || exit
INSTALL_PREFIX=/opt/software/${NAME}/${MAJOR_VERSION}/${VERSION}-${COMPILER}-${MPI}
mkdir -p ${INSTALL_PREFIX}/bin
rsync -vrtl ${BUILD_DIR}/${NAME}-${VERSION}/exe/local/* ${INSTALL_PREFIX}/bin/
rsync -vrtl ${BUILD_DIR}/${NAME}-${VERSION}/data ${INSTALL_PREFIX}/
cd ${BUILD_DIR}
rm -fr ${BUILD_DIR}/${NAME}-${VERSION}
cp2k/2022/1/cp2k-2022.1.local.pdbg.patch 0 → 100644
+ 19
− 0
View file @ 2f2ef3ae
--- tools/toolchain/install/arch/local.pdbg 2022-09-24 20:28:47.000000000 +0300
+++ arch/local.pdbg 2022-09-24 22:10:46.000000000 +0300
@@ -9,11 +9,11 @@
WFLAGS =
#
FCDEBFLAGS =
-CFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 -I/opt/software/openmpi/4/4.1.4-intel/include -pthread -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -I/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS)
-FCFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 -I/opt/software/openmpi/4/4.1.4-intel/include -pthread -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -I/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS)
-CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations
+CFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 -I/opt/software/openmpi/4/4.1.4-intel/include -pthread -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -I/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS) -I/root/build/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/include
+FCFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 -I/opt/software/openmpi/4/4.1.4-intel/include -pthread -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -I/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) -I/root/build/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/include
+CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations -I/root/build/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/include
#
-LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -pthread -L/opt/software/openmpi/4/4.1.4-intel/lib -Wl,-rpath -Wl,/opt/software/openmpi/4/4.1.4-intel/lib -Wl,--enable-new-dtags -L'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -L'/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -Wl,-rpath='/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/scalapack-2.1.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/lib'
+LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -pthread -L/opt/software/openmpi/4/4.1.4-intel/lib -Wl,-rpath -Wl,/opt/software/openmpi/4/4.1.4-intel/lib -Wl,--enable-new-dtags -L'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -L'/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -Wl,-rpath='/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/scalapack-2.1.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/lib' -L/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/lib/
LIBS = -lsirius -lspla -lspfft -lsymspg -lhdf5 -lhdf5_hl -lz -lgsl -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi_cxx -lmpi -lopenblas -lvori -lstdc++ -lstdc++
#
FYPPFLAGS = -n --line-marker-format=gfortran5
cp2k/2022/1/cp2k-2022.1.local.psmp.patch 0 → 100644
+ 19
− 0
View file @ 2f2ef3ae
--- tools/toolchain/install/arch/local.psmp 2022-09-24 20:28:47.000000000 +0300
+++ arch/local.psmp 2022-09-24 22:10:39.000000000 +0300
@@ -9,11 +9,11 @@
WFLAGS =
#
FCDEBFLAGS =
-CFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 $(PROFOPT) -I/opt/software/openmpi/4/4.1.4-intel/include -pthread -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -I/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS)
-FCFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 $(PROFOPT) -I/opt/software/openmpi/4/4.1.4-intel/include -pthread -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -I/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS)
-CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations
+CFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 $(PROFOPT) -I/opt/software/openmpi/4/4.1.4-intel/include -pthread -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -I/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS) -I/root/build/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/include
+FCFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 $(PROFOPT) -I/opt/software/openmpi/4/4.1.4-intel/include -pthread -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -I/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) -I/root/build/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/include
+CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations -I/root/build/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/include
#
-LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -pthread -L/opt/software/openmpi/4/4.1.4-intel/lib -Wl,-rpath -Wl,/opt/software/openmpi/4/4.1.4-intel/lib -Wl,--enable-new-dtags -L'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -L'/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -Wl,-rpath='/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/scalapack-2.1.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/lib'
+LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -pthread -L/opt/software/openmpi/4/4.1.4-intel/lib -Wl,-rpath -Wl,/opt/software/openmpi/4/4.1.4-intel/lib -Wl,--enable-new-dtags -L'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -L'/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -Wl,-rpath='/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/scalapack-2.1.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/lib' -L/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/lib/
LIBS = -lsirius -lspla -lspfft -lsymspg -lhdf5 -lhdf5_hl -lz -lgsl -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi_cxx -lmpi -lopenblas -lvori -lstdc++ -lstdc++
#
FYPPFLAGS = -n --line-marker-format=gfortran5
cp2k/2022/1/cp2k-2022.1.local.sdbg.patch 0 → 100644
+ 19
− 0
View file @ 2f2ef3ae
--- tools/toolchain/install/arch/local.sdbg 2022-09-24 20:28:47.000000000 +0300
+++ arch/local.sdbg 2022-09-24 22:11:03.000000000 +0300
@@ -9,11 +9,11 @@
WFLAGS =
#
FCDEBFLAGS =
-CFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS)
-FCFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS)
-CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations
+CFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS) -I/root/build/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/include
+FCFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) -I/root/build/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/include
+CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations -I/root/build/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/include
#
-LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -L'/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -Wl,-rpath='/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib'
+LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -L'/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -Wl,-rpath='/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -L/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/lib/
LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lvori -lstdc++ -lstdc++
#
FYPPFLAGS = -n --line-marker-format=gfortran5
cp2k/2022/1/cp2k-2022.1.local.ssmp.patch 0 → 100644
+ 19
− 0
View file @ 2f2ef3ae
--- tools/toolchain/install/arch/local.ssmp 2022-09-24 20:28:47.000000000 +0300
+++ arch/local.ssmp 2022-09-24 22:10:55.000000000 +0300
@@ -9,11 +9,11 @@
WFLAGS =
#
FCDEBFLAGS =
-CFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 $(PROFOPT) -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS)
-FCFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 $(PROFOPT) -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS)
-CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations
+CFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 $(PROFOPT) -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS) -I/root/build/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/include
+FCFLAGS = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279 $(PROFOPT) -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) -I/root/build/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/include
+CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations -I/root/build/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/include
#
-LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -L'/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -Wl,-rpath='/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib'
+LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -L'/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -Wl,-rpath='/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -L/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/lib/
LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lvori -lstdc++ -lstdc++
#
FYPPFLAGS = -n --line-marker-format=gfortran5
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