iRASPA - User contributions [en]

CP2K compiling with Intel

2020-06-11T13:12:57Z

David Dubbeldam: /* CP2K basic openmpi */

Compiling

== Compiling subpackages ==

=== Serial ===

==== preparation ====

source /opt/intel/compilers_and_libraries_2020/linux/bin/compilervars.sh intel64
source /opt/intel/compilers_and_libraries_2020/linux/mkl/bin/mklvars.sh intel64
export AR="xiar"
export FC="ifort"
export CC="icc"
export CXX="icpc"
export F77=${FC}
export F90=${FC}

==== Gsl ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O1", but with intel-compiler still fails LinAlg-unit test
</blockquote>
wget http://gnu.askapache.com/gsl/gsl-2.6.tar.gz
tar -zxvf gsl-2.6.tar.gz
./configure --prefix=/usr/local CC=icc FC=ifort CXX=icpc FCFLAGS="'''-O1''' -xcore-avx2" CFLAGS="'''-O1''' -xcore-avx2" CXXFLAGS="'''-O1''' -xcore-avx2" --enable-shared=no
make -j 16
make check

==== Libint2 ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-4.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-5.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-6.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-7.tgz
tar -zxvf libint-v2.6.0-cp2k-lmax-5.tgz
cd libint-v2.6.0-cp2k-lmax-5
./configure --prefix=/usr/local CC=icc FC=ifort CXX=icpc FCFLAGS="'''-O2''' -xcore-avx2" CFLAGS="'''-O2''' -xcore-avx2" CXXFLAGS="'''-O2''' -xcore-avx2" --enable-shared=no --enable-fortran --with-cxx-optflags="'''-O2''' -xcore-avx2"
make -j 24
make -j 24 check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests ok
</blockquote>

edit ''Makefile'' in directory ''fortran''
line 12 should read (''-lstdc++'' added)
COMPUTE_LIB = -L../lib -lint2 -lstdc++
line 37 change CXX to FC
$(LTLINK) $(FC) $(CXXFLAGS) $(LDFLAGS) $(COMPUTE_LIB) $(SYSLIBS) $(FCLIBS) -o $@ $^

sudo make install
sudo make install_fortran

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libint2.a
</blockquote>

==== Libxsmm ====
A library for improved performance for matrix multiplication and deep learning primitives
wget https://www.cp2k.org/static/downloads/libxsmm-1.15.tar.gz
tar -zxvf libxsmm-1.15.tar.gz
sudo make PREFIX=/usr/local FC=/opt/intel/compilers_and_libraries_2020.1.217/linux/bin/intel64/ifort CC=/opt/intel/compilers_and_libraries_2020.1.217/linux/bin/intel64/icc CXX=/opt/intel/compilers_and_libraries_2020.1.217/linux/bin/intel64/icpc FCFLAGS="-O2 -xcore-avx2" CFLAGS="-O2 -xcore-avx2" CXXFLAGS="-O2 -xcore-avx2" STATIC=1 NO_SHARED=1 MALLOC=0 -j 24 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 16 test okay
</blockquote>
make PREFIX=/usr/local STATIC=1 NO_SHARED=1 install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxsmm.a 
/usr/local/lib/libxsmmext.a 
/usr/local/lib/libxsmmf.a 
/usr/local/lib/libxsmmgen.a 
/usr/local/lib/libxsmmnoblas.a
</blockquote>

==== Libxc ====
wget https://www.cp2k.org/static/downloads/libxc-4.3.4.tar.gz
tar -zxvf libxc-4.3.4.tar.gz
cd libxc-4.3.4
./configure --prefix=/usr/local CC=icc FC=ifort CXX=icpc FCFLAGS="-O2 -xcore-avx2" CFLAGS="-O2 -xcore-avx2" CXXFLAGS="-O2 -xcore-avx2" --enable-shared=no --enable-static=yes --enable-fortran
make -j 24
make check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PASS: xc-run_testsuite 
============================================================================ 
Testsuite summary for libxc 4.3.4 
============================================================================ 
# TOTAL: 1 
# PASS: 1 
</blockquote>
sudo make install
sudo cp src/*.mod /usr/local/include/
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxc.a 
/usr/local/lib/libxcf03.a 
/usr/local/lib/libxcf90.a
</blockquote>

==== CP2K ====

<pre>
# Tested with: intel 19.1.1.217, OPENMPICH 4.0.3, OpenBLAS 0.3.0, ScaLAPACK 2.1.0, FFTW 3.3.8, Libint 2.6.0, Libxc 4.3.4, libxsmm 1.15, SPGLIB 1.12.2
# Author: David Dubbeldam (d.dubbeldam@uva.nl, University of Amsterdam, May 2020)

CC = icc
FC = ifort
LD = ifort
AR = ar -r

CFLAGS = $(DFLAGS) -O2 -xcore-avx2 -fp-model precise -I/opt/include

DFLAGS = -D__MKL -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB

FCFLAGS = $(DFLAGS) -O2 -funroll-loops -fpp -free -xcore-avx2 -I/opt/include
FCFLAGS += -fp-model precise
FCFLAGS += -I${MKLROOT}/include -I${MKLROOT}/include/fftw
FCFLAGS += -I/opt/include -I/opt/lib/libint2-intel-max6/include

LDFLAGS = $(FCFLAGS) -static-intel
LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main

INTEL_MKL_LIB = ${MKLROOT}/lib/intel64

LIBS = /opt/lib/libgsl.a /opt/lib/libgslcblas.a
LIBS += /opt/lib/libxcf03.a /opt/lib/libxc.a
LIBS += /opt/lib/libxsmmf.a /opt/lib/libxsmm.a
LIBS += /opt/lib/libint2-intel-max6/lib/libint2.a
LIBS += -Wl,--start-group \
$(MKLROOT)/interfaces/fftw3xf/libfftw3xf_intel.a \
-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_lapack95_lp64 -lmkl_blas95_lp64 \
-Wl,--end-group -lpthread -lm
LIBS += -lz -lsymspg -ldl -lpthread -lstdc++

</pre>

Before running the test, raise the stack-limit to avoid segmentation faults.
ulimit -s unlimited

<blockquote style="background-color: orange; border: solid thin grey;">
Summary -------------------------------- 
Number of FAILED tests 0 
Number of WRONG tests 4 
Number of CORRECT tests 3197 
Number of NEW tests 3 
Total number of tests 3204 
GREPME 0 4 3197 3 3204 X 
 
Summary: correct: 3197 / 3204; new: 3; wrong: 4; 50min 
Status: FAILED
</blockquote>

=== MPI ===

==== preparation ====

source /opt/intel/compilers_and_libraries_2020/linux/bin/compilervars.sh intel64
source /opt/intel/compilers_and_libraries_2020/linux/mkl/bin/mklvars.sh intel64
export AR="xiar"
export FC="/usr/lib64/openmpi4-intel/bin/mpifort"
export CC="/usr/lib64/openmpi4-intel/bin/mpicc"
export CXX="/usr/lib64/openmpi4-intel/bin/mpicxx"
export F77=${FC}
export F90=${FC}
module load mpi/openmpi4-x86_64-intel
export OMPI_MCA_pml=^ucx
export OMPI_MCA_btl=self,tcp
export OMPI_MCA_btl_openib_allow_ib=1
export OMPI_MCA_btl_vader_single_copy_mechanism=none
ulimit -s unlimited

==== CP2K basic openmpi ====

<pre>
# Tested with: Intel 19.1.1.217, OPENMPICH 4.0.3, OpenBLAS 0.3.0, ScaLAPACK 2.1.0, FFTW 3.3.8, Libint 2.6.0, Libxc 4.3.4, libxsmm 1.15,
# ELPA 2019.11.001, PLUMED 2.6.0, SPGLIB 1.12.2, QUIP-2015, ParMETIS-4.0.3, Pexsi-1.2.0, SIRIUS 6.5.3, SpFFT 0.9.9, libvdw 0.4.0
# Author: David Dubbeldam (d.dubbeldam@uva.nl, University of Amsterdam, May 2020)

CC = /usr/lib64/openmpi4-intel/bin/mpicc
FC = /usr/lib64/openmpi4-intel/bin/mpifort
LD = /usr/lib64/openmpi4-intel/bin/mpifort
AR = ar -r

CFLAGS = $(DFLAGS) -O2 -xcore-avx2 -fp-model precise -I/opt/include

DFLAGS = -D__MPI_VERSION=4 -D__parallel -D__SCALAPACK
DFLAGS += -D__MKL -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB
DFLAGS += -D__SIRIUS -D__PLUMED2 -D__QUIP -D__LIBPEXSI -D__ELPA

FCFLAGS = $(DFLAGS) -O2 -funroll-loops -fpp -free -xcore-avx2 -I/opt/include
FCFLAGS += -fp-model precise
FCFLAGS += -I${MKLROOT}/include -I${MKLROOT}/include/fftw
FCFLAGS += -I/opt/include -I/opt/include/sirius/ -I/opt/lib/libint2-intel-max6/include
FCFLAGS += -I/opt/include/elpa-2019.11.001/elpa -I/opt/include/elpa-2019.11.001/modules

LDFLAGS = $(FCFLAGS) -static-intel
LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main

INTEL_MKL_LIB = ${MKLROOT}/lib/intel64

LIBS = $(PLUMED_DEPENDENCIES) -lplumed
LIBS += /opt/lib/libint2-intel-max6/lib/libint2.a
LIBS += /opt/lib/libelpa.a
LIBS += /opt/lib64/libsirius.a
LIBS += /opt/lib64/libpexsi.a
LIBS += /opt/lib64/libsuperlu_dist.a
LIBS += /opt/lib/libspfft.a
LIBS += /opt/lib/libvdwxc.a
LIBS += /opt/lib/libquip_core.a /opt/lib/libatoms.a
LIBS += /opt/lib/libFoX_sax.a
LIBS += /opt/lib/libFoX_common.a
LIBS += /opt/lib/libFoX_utils.a
LIBS += /opt/lib/libFoX_fsys.a
LIBS += /opt/lib/libparmetis.a /opt/lib/libmetis.a
LIBS += /opt/lib/libgsl.a /opt/lib/libgslcblas.a
LIBS += /opt/lib/libxcf03.a /opt/lib/libxc.a
LIBS += /opt/lib/libxsmmf.a /opt/lib/libxsmm.a
LIBS += $(MKLROOT)/interfaces/fftw3xf/libfftw3xf_intel.a \
-Wl,--start-group \
-lmkl_scalapack_lp64 \
-lmkl_blacs_openmpi_lp64 \
-lmkl_intel_lp64 \
-lmkl_sequential \
-lmkl_core \
-Wl,--end-group
LIBS += -lnetcdf -lhdf5_hl -lhdf5 -lz -lsymspg -ldl -liomp5 -lpthread -lstdc++ -lmpi_mpifh -lmpi_cxx -lmpi
</pre>

Prepare for the regression tests
module load mpi/openmpi4-x86_64-intel
ulimit -c unlimited
export OMPI_ALLOW_RUN_AS_ROOT=1
export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
export OMPI_MCA_btl_openib_allow_ib=1
export OMPI_MCA_btl_vader_single_copy_mechanism=none
export OMPI_MCA_btl=openib,self,vader
export OMPI_MCA_pml=^ucx
export FI_PROVIDER=ofi_rxm
export FI_PROVIDER="verbs;ofi_rxm"

<blockquote style="background-color: orange; border: solid thin grey;">
--------------------------------- Summary -------------------------------- 
Number of FAILED tests 0 
Number of WRONG tests 3 
Number of CORRECT tests 3198 
Number of NEW tests 3 
Total number of tests 3204 
GREPME 0 3 3198 3 3204 X 
 
Summary: correct: 3198 / 3204; new: 3; wrong: 3; 8min 
Status: FAILED
</blockquote>

Remove all rpms that contain the string "intel"
rpm -qa | grep intel | while read -r line; do yum remove -y $line; done

CP2K compiling with GFortran

2020-05-25T08:50:30Z

David Dubbeldam: /* CP2K */

Compiling

== Caveats ==

# the gcc version 4.8.5 mostly works, but fails for the plumed-part in CP2K (plumed itself compiles fine)
# gcc version 9.1.1 fails (compiles but lots of CP2K unit tests fail, even with ''-O2 -g -mtune=generic'')
# gcc version 8.3.1 works, but sometimes optimization needs to be reduced (e.g. gsl).

== Compiling subpackages ==

The following assumes that CP2K will be build from static libraries installed in /usr/local using the ''devtoolset-8'' on ''rocks'' (centos 7.4).

=== Serial ===

==== preparation ====

scl enable devtoolset-8 bash
export CC=/opt/rh/devtoolset-8/root/usr/bin/gcc
export CXX=/opt/rh/devtoolset-8/root/usr/bin/g++
export F77=/opt/rh/devtoolset-8/root/usr/bin/gfortran
export FC=/opt/rh/devtoolset-8/root/usr/bin/gfortran

==== Blas and Lapack ====
wget https://github.com/Reference-LAPACK/lapack/archive/v3.9.0.tar.gz
mv v3.9.0.tar.gz lapack-3.9.0.tar.gz
tar -zxvf lapack-3.9.0.tar.gz
cd lapack-3.9.0
mkdir build
cd build
cmake .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_Fortran_COMPILER=gfortran -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=ON -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f"
make -j 16
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
Result: 100% tests passed, 0 tests failed out of 103
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib64/libblas.a 
/usr/local/lib64/liblapack.a 
/usr/local/lib64/libtmglib.a
</blockquote>

==== OpenBLAS ====
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
wget http://github.com/xianyi/OpenBLAS/archive/v0.3.9.tar.gz
mv v0.3.9.tar.gz OpenBLAS-0.3.9.tar.gz
tar -zxvf OpenBLAS-0.3.9.tar.gz
cd OpenBLAS-0.3.9
make CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" USE_THREAD=0 USE_OPENMP=0 NO_SHARED=1 PREFIX=/usr/local NO_AVX512=1
make tests
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests passed
</blockquote>
sudo make PREFIX=/usr/local NO_SHARED=1 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libopenblas.a
</blockquote>

==== fftw ====

tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
./configure CC=gcc CXX=g++x F77=gfortran FC=gfortran FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --disable-shared --enable-static
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
FFTW transforms passed basic tests! 
</blockquote>
sudo make install

The serial version is created
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libfftw3.a 
</blockquote>

==== Gsl ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O1"
</blockquote>
wget http://gnu.askapache.com/gsl/gsl-2.6.tar.gz
tar -zxvf gsl-2.6.tar.gz
./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="'''-O1''' -march=native -mno-avx512f" CFLAGS="'''-O1''' -march=native -mno-avx512f" CXXFLAGS="'''-O1''' -march=native -mno-avx512f" --enable-shared=no
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
============================================================================ 
Testsuite summary for gsl 2.6 
============================================================================ 
all checks passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libgslcblas.a 
/usr/local/lib/libgsl.a
</blockquote>

==== Libint2 ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-4.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-5.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-6.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-7.tgz
tar -zxvf libint-v2.6.0-cp2k-lmax-5.tgz
cd libint-v2.6.0-cp2k-lmax-5
./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="'''-O2''' -march=native -mno-avx512f" CFLAGS="'''-O2''' -march=native -mno-avx512f" CXXFLAGS="'''-O2''' -march=native -mno-avx512f" --enable-shared=no --enable-fortran --with-cxx-optflags="'''-O2''' -march=native -mno-avx512f"
make -j 24
make -j 24 check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests ok
</blockquote>
sudo make install
sudo make install_fortran

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libint2
</blockquote>

==== Libxsmm ====
A library for improved performance for matrix multiplication and deep learning primitives
wget https://www.cp2k.org/static/downloads/libxsmm-1.15.tar.gz
tar -zxvf libxsmm-1.15.tar.gz
make PREFIX=/usr/local FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" STATIC=1 NO_SHARED=1 MALLOC=0 -j 24
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 16 test okay
</blockquote>
make PREFIX=/usr/local STATIC=1 NO_SHARED=1 install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxsmm.a 
/usr/local/lib/libxsmmext.a 
/usr/local/lib/libxsmmf.a 
/usr/local/lib/libxsmmgen.a 
/usr/local/lib/libxsmmnoblas.a
</blockquote>

==== libvdwxc ====
Libvdwxc is a general library for evaluating energy and potential for exchange-correlation (XC) functionals from the vdW-DF.
wget https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz
tar -zxvf libvdwxc-0.4.0.tar.gz
./configure CC=gcc FC=gfortran FCFLAGS="-O3 -march=native -mno-avx512f" FFTW3_INCLUDES="-I/usr/local/include/" FFTW3_LIBS="/usr/local/lib/libfftw3.a" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes
make -j 24
make check
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libvdwxcfort.a 
/usr/local/lib/libvdwxc.a
</blockquote>

==== Libxc ====
wget https://www.cp2k.org/static/downloads/libxc-4.3.4.tar.gz
tar -zxvf libxc-4.3.4.tar.gz
cd libxc-4.3.4
./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" --enable-shared=no --enable-static=yes --enable-fortran
make -j 24
make check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PASS: xc-run_testsuite 
============================================================================ 
Testsuite summary for libxc 4.3.4 
============================================================================ 
# TOTAL: 1 
# PASS: 1 
</blockquote>
sudo make install
sudo cp src/*.mod /usr/local/include/
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxc.a 
/usr/local/lib/libxcf03.a 
/usr/local/lib/libxcf90.a
</blockquote>

==== Spglib ====
A library for finding and handling crystal symmetries
wget https://github.com/spglib/spglib/archive/v1.11.2.1.tar.gz
mv v1.11.2.1.tar.gz spglib-v1.11.2.1.tar.gz
tar -zxvf spglib-v1.11.2.1.tar.gz
cd spglib-1.11.2.1
mkdir build
cd build
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libsymspg.a
</blockquote>

Rocks/Centos/RH 7 provides precompiled packages
wget https://download-ib01.fedoraproject.org/pub/epel/7/x86_64/Packages/s/spglib-1.11.1-2.el7.x86_64.rpm
wget https://download-ib01.fedoraproject.org/pub/epel/7/x86_64/Packages/s/spglib-devel-1.11.1-2.el7.x86_64.rpm
sudo rpm -ivh spglib-1.11.1-2.el7.x86_64.rpm spglib-devel-1.11.1-2.el7.x86_64.rpm

==== CP2K ====

<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>

<blockquote style="background-color: lightblue; border: solid thin grey;">
CC = gcc 
FC = gfortran 
LD = gfortran 
AR = ar -r 
 
CFLAGS = -O2 -march=native -mno-avx512f -I/usr/local/include -L/usr/local/include 
 
DFLAGS = -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB 
 
FCFLAGS = $(CFLAGS) $(DFLAGS) 
FCFLAGS += -ffree-form -ffree-line-length-none 
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 
FCFLAGS += -I/usr/local/include 
 
LDFLAGS = $(FCFLAGS) 
 
LIBS = /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a 
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a 
LIBS += /usr/local/lib/libint2.a 
LIBS += /usr/local/lib/libfftw3.a 
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a 
LIBS += /usr/local/lib/libopenblas.a 
LIBS += -lz -lsymspg -ldl -lpthread -lstdc++ 
 
FYPPFLAGS = -n --line-marker-format=gfortran5
</blockquote>

make ARCH=local VERSION=sopt test
<blockquote style="background-color: lightgreen; border: solid thin grey;">
--------------------------------- Summary -------------------------------- 
Number of FAILED tests 0 
Number of WRONG tests 0 
Number of CORRECT tests 3201 
Number of NEW tests 3 
Total number of tests 3204 
GREPME 0 0 3201 3 3204 X 
 
Summary: correct: 3201 / 3204; new: 3; 27min 
Status: OK
</blockquote>

=== OpenMP ===

==== preparation ====

scl enable devtoolset-8 bash
export CC=/opt/rh/devtoolset-8/root/usr/bin/gcc
export CXX=/opt/rh/devtoolset-8/root/usr/bin/g++
export F77=/opt/rh/devtoolset-8/root/usr/bin/gfortran
export FC=/opt/rh/devtoolset-8/root/usr/bin/gfortran

==== OpenBLAS ====
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
wget http://github.com/xianyi/OpenBLAS/archive/v0.3.9.tar.gz
mv v0.3.9.tar.gz OpenBLAS-0.3.9.tar.gz
tar -zxvf OpenBLAS-0.3.9.tar.gz
cd OpenBLAS-0.3.9
make CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" USE_THREAD=1 USE_OPENMP=1 NUM_THREADS=64 LIBNAMESUFFIX=omp NO_SHARED=1 PREFIX=/usr/local NO_AVX512=1
make tests
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests passed
</blockquote>
sudo make PREFIX=/usr/local LIBNAMESUFFIX=omp NO_SHARED=1 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libopenblas_omp.a
</blockquote>

==== fftw ====

tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
./configure CC=gcc CXX=g++x F77=gfortran FC=gfortran FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-openmp --disable-shared --enable-static --enable-threads
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
FFTW transforms passed basic tests!
FFTW threaded transforms passed basic tests!
</blockquote>
sudo make install

The serial version is created
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libfftw3_omp.a 
/usr/local/lib/libfftw3_threads.a
</blockquote>

==== Elpa ====
ELPA replaces the ScaLapack SYEVD to improve the performance of Eigen-vector/value problems.
wget http://elpa.mpcdf.mpg.de/html/Releases/2019.11.001/elpa-2019.11.001.tar.gz
tar -zxvf elpa-2019.11.001.tar.gz
cd elpa-2019.11.001
./configure FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CC=/usr/lib64/openmpi4-gcc8/bin/mpicc CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes --enable-openmp=yes --disable-avx512
''hack'': change ''LIBS'' in Makefile: ''LIBS = /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas_omp.a''
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
some skipped, all others passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/include/elpa_openmp-2019.11.001/modules/elpa_constants.mod 
/usr/local/include/elpa_openmp-2019.11.001/modules/elpa_api.mod 
/usr/local/include/elpa_openmp-2019.11.001/modules/elpa.mod 
/usr/local/lib/libelpa_openmp.a
</blockquote>

=== MPI ===

==== preparation ====

scl enable devtoolset-8 bash
module load mpi/openmpi4-x86_64-gcc8
export CC=/usr/lib64/openmpi4-gcc8/bin/mpicc
export CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx
export F77=/usr/lib64/openmpi4-gcc8/bin/mpif77
export FC=/usr/lib64/openmpi4-gcc8/bin/mpifort

Allow ''infiniband'' and ''vader'' to run
export OMPI_MCA_btl_openib_allow_ib=1
export OMPI_MCA_btl_vader_single_copy_mechanism=none

<blockquote style="background-color: orange; border: solid thin grey;">
Note that the used MPI installation must match the used Fortran compiler. If not, then MPI needs to be recompiled using the same compiler.
</blockquote>

==== Blas and Lapack ====
Lapack is needed for SIRIUS
wget https://github.com/Reference-LAPACK/lapack/archive/v3.9.0.tar.gz
mv v3.9.0.tar.gz lapack-3.9.0.tar.gz
tar -zxvf lapack-3.9.0.tar.gz
cd lapack-3.9.0
mkdir build
cd build
cmake .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_Fortran_COMPILER=gfortran -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=ON -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f"
make -j 16
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
Result: 100% tests passed, 0 tests failed out of 103
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib64/libblas.a 
/usr/local/lib64/liblapack.a 
/usr/local/lib64/libtmglib.a
</blockquote>

==== OpenBLAS ====
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
wget http://github.com/xianyi/OpenBLAS/archive/v0.3.9.tar.gz
mv v0.3.9.tar.gz OpenBLAS-0.3.9.tar.gz
tar -zxvf OpenBLAS-0.3.9.tar.gz
cd OpenBLAS-0.3.9
make CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" USE_THREAD=0 USE_OPENMP=0 NO_SHARED=1 PREFIX=/usr/local NO_AVX512=1
make tests
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests passed
</blockquote>
sudo make PREFIX=/usr/local NO_SHARED=1 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libopenblas.a
</blockquote>

==== Scalapack ====
wget https://www.cp2k.org/static/downloads/scalapack-2.1.0.tgz
tar -zxvf scalapack-2.1.0.tgz
scalapack-2.1.0
mkdir build
cd build
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f" -DCMAKE_C_FLAGS="-O3 -march=native -mno-avx512f" -DCMAKE_BUILD_TYPE=Release -DMPI_BASE_DIR=/usr/lib64/openmpi4-gcc9/lib -DMPI_INCLUDE_PATH=/usr/include/openmpi4-x86_64-gcc8 -DMPIEXEC=/usr/lib64/openmpi4-gcc8/bin/mpiexec -DBLAS_LIBRARIES=/usr/local/lib/libopenblas.a -DLAPACK_LIBRARIES=/usr/local/lib/libopenblas.a -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=ON
make -j 16
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
100% tests passed, 0 tests failed out of 96
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/linscalapack.a
</blockquote>

==== COSMA ====
Distributed Communication-Optimal Matrix-Matrix Multiplication Algorithm. COSMA is a replacement of the ''pdgemm'' routine included in scalapack.
git clone --recursive https://github.com/eth-cscs/COSMA cosma
cd cosma
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_INSTALL_INCLUDEDIR=/usr/local/include -DCMAKE_BUILD_TYPE=Release -DCOSMA_BLAS=OPENBLAS -DCOSMA_SCALAPACK=CUSTOM -DBUILD_SHARED_LIBS=OFF -DSCALAPACK_LIBRARIES="/usr/local/lib/libscalapack.a;/usr/local/lib/libopenblas.a;/opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libgfortran.a;/opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libquadmath.a" -DOPENBLAS_LIBRARIES="/usr/local/lib/libopenblas.a;/opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libgfortran.a"
make test

<blockquote style="background-color: red; border: solid thin grey;">
20% tests passed, 4 tests failed out of 5 
 
Total Test time (real) = 7.99 sec 
 
The following tests FAILED: 
2 - test.multiply_using_layout (Failed) 
3 - test.multiply (Failed) 
4 - test.scalar_matmul (Failed) 
5 - test.pdgemm (Failed) 
Errors while running CTest 
</blockquote>

Place the library in front of the scalapack library during linking time.

==== fftw ====

tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
module load mpi/openmpi4-x86_64-gcc8
export OMPI_MCA_btl_openib_allow_ib=1
export OMPI_MCA_btl_vader_single_copy_mechanism=none
./configure CC=/usr/lib64/openmpi4-gcc8/bin/mpicc CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx F77=/usr/lib64/openmpi4-gcc8/bin/mpifort FC=/usr/lib64/openmpi4-gcc8/bin/mpifort FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-openmp --enable-mpi --disable-shared --enable-static --enable-threads
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
FFTW transforms passed basic tests! 
FFTW threaded transforms passed basic tests! 
MPI FFTW transforms passed 10 tests, 1 CPU 
MPI FFTW transforms passed 10 tests, 2 CPUs 
MPI FFTW transforms passed 10 tests, 3 CPUs 
MPI FFTW transforms passed 10 tests, 4 CPUs 
MPI FFTW threaded transforms passed 10 tests!
</blockquote>
sudo make install

The serial, mpi, threaded, and openmp versions are created
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libfftw3.a 
/usr/local/lib/libftw3_mpi.a 
/usr/local/lib/libfftw3_omp.a 
/usr/local/lib/libfftw3_threads.a
</blockquote>

==== Gsl ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O1"
</blockquote>
wget http://gnu.askapache.com/gsl/gsl-2.6.tar.gz
tar -zxvf gsl-2.6.tar.gz
./configure --prefix=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="'''-O1''' -march=native -mno-avx512f" CFLAGS="'''-O1''' -march=native -mno-avx512f" CXXFLAGS="'''-O1''' -march=native -mno-avx512f" --enable-shared=no
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
============================================================================ 
Testsuite summary for gsl 2.6 
============================================================================ 
all checks passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libgslcblas.a 
/usr/local/lib/libgsl.a
</blockquote>

==== Libint2 ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-4.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-5.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-6.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-7.tgz
tar -zxvf libint-v2.6.0-cp2k-lmax-5.tgz
cd libint-v2.6.0-cp2k-lmax-5
./configure --prefix=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="'''-O2''' -march=native -mno-avx512f" CFLAGS="'''-O2''' -march=native -mno-avx512f" CXXFLAGS="'''-O2''' -march=native -mno-avx512f" --enable-shared=no --enable-fortran --with-cxx-optflags="'''-O2''' -march=native -mno-avx512f"
make -j 24
make -j 24 check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests ok
</blockquote>
sudo make install
sudo make install_fortran

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libint2
</blockquote>

==== Libxsmm ====
A library for improved performance for matrix multiplication and deep learning primitives
wget https://www.cp2k.org/static/downloads/libxsmm-1.15.tar.gz
tar -zxvf libxsmm-1.15.tar.gz
make PREFIX=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" STATIC=1 NO_SHARED=1 MALLOC=0 -j 24
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 16 test okay
</blockquote>
make PREFIX=/usr/local STATIC=1 NO_SHARED=1 install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxsmm.a 
/usr/local/lib/libxsmmext.a 
/usr/local/lib/libxsmmf.a 
/usr/local/lib/libxsmmgen.a 
/usr/local/lib/libxsmmnoblas.a
</blockquote>

==== Libxc ====
wget https://www.cp2k.org/static/downloads/libxc-4.3.4.tar.gz
tar -zxvf libxc-4.3.4.tar.gz
cd libxc-4.3.4
./configure --prefix=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" --enable-shared=no --enable-static=yes --enable-fortran
make -j 24
make check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PASS: xc-run_testsuite 
============================================================================ 
Testsuite summary for libxc 4.3.4 
============================================================================ 
# TOTAL: 1 
# PASS: 1 
</blockquote>
sudo make install
sudo cp src/*.mod /usr/local/include/
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxc.a 
/usr/local/lib/libxcf03.a 
/usr/local/lib/libxcf90.a
</blockquote>

==== libvdwxc ====
Libvdwxc is a general library for evaluating energy and potential for exchange-correlation (XC) functionals from the vdW-DF.
wget https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz
tar -zxvf libvdwxc-0.4.0.tar.gz
./configure CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort FCFLAGS="-O3 -march=native -mno-avx512f" FFTW3_INCLUDES="-I/usr/local/include/" FFTW3_LIBS="/usr/local/lib/libfftw3_mpi.a /usr/local/lib/libfftw3.a" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes
make -j 24
make check
sudo make install

==== METIS ====
tar -zxvf parmetis-4.0.3.tar.gz
cd parmetis-4.0.3
cd metis
make config prefix=/share/apps/METIS CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f"
make -j 24
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/share/apps/METIS/lib/libmetis.a
</blockquote>

==== ParMETIS ====
tar -zxvf parmetis-4.0.3.tar.gz
cd parmetis-4.0.3
make config prefix=/share/apps/ParMETIS CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f"
make -j 24
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/share/apps/ParMETIS/lib/libparmetis.a
</blockquote>

==== Superlu-6.1.1 ====
wget https://github.com/xiaoyeli/superlu_dist/archive/v6.1.1.tar.gz
mv v6.1.1.tar.gz superlu_dist_6.1.1.tar.gz
tar -zxvf superlu_dist_6.1.1.tar.gz
mkdir build1
cd build1
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DTPL_PARMETIS_LIBRARIES="-L/share/apps/METIS/lib -L/share/apps/ParMETIS/lib /share/apps/ParMETIS/lib/libparmetis.a /share/apps/METIS/lib/libmetis.a -pthread -Wl,-rpath -Wl,/usr/lib64/openmpi4-gcc8/lib -Wl,--enable-new-dtags -L/usr/lib64/openmpi4-gcc8/lib -lmpi_mpifh -lmpi_cxx -lmpi" -DTPL_PARMETIS_INCLUDE_DIRS=/share/apps/ParMETIS/include -DBUILD_STATIC_LIBS=OFF -DCMAKE_C_FLAGS="-std=c99 -O3 -march=native -mno-avx512f" -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f" -DTPL_LAPACK_LIBRARIES=/usr/local/lib/libscalapack.a -DTPL_BLAS_LIBRARIES=/usr/local/lib/libopenblas.a
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 24 tests passed
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libsuperlu_dist.a
</blockquote>

==== Superlu-5.1.2 ====
wget http://crd-legacy.lbl.gov/~xiaoye/SuperLU/superlu_dist_5.1.2.tar.gz
tar -zxvf superlu_dist_5.1.2.tar.gz
mkdir build
cd build
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DTPL_PARMETIS_LIBRARIES="-L/share/apps/METIS/lib -L/share/apps/ParMETIS/lib /share/apps/ParMETIS/lib/libparmetis.a /share/apps/METIS/lib/libmetis.a -pthread -Wl,-rpath -Wl,/usr/lib64/openmpi4-gcc8/lib -Wl,--enable-new-dtags -L/usr/lib64/openmpi4-gcc8/lib -lmpi_mpifh -lmpi_cxx -lmpi" -DTPL_PARMETIS_INCLUDE_DIRS=/share/apps/ParMETIS/include -DCMAKE_C_FLAGS="-std=c99 -O3 -march=native -mno-avx512f" -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f" -DTPL_BLAS_LIBRARIES=/usr/local/lib/libopenblas_omp.a
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
Running tests... 
Test project /usr/local/src/SuperLU_DIST_5.1.2/build 
Start 1: pddrive 
1/2 Test #1: pddrive .......................... Passed 79.70 sec 
Start 2: pddrive1 
2/2 Test #2: pddrive1 ......................... Passed 78.40 sec 
 
100% tests passed, 0 tests failed out of 2 
 
Total Test time (real) = 158.10 sec
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libsuperlu_dist.a
</blockquote>

==== Elpa ====
ELPA replaces the ScaLapack SYEVD to improve the performance of Eigen-vector/value problems.
wget http://elpa.mpcdf.mpg.de/html/Releases/2019.11.001/elpa-2019.11.001.tar.gz
tar -zxvf elpa-2019.11.001.tar.gz
cd elpa-2019.11.001
./configure FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CC=/usr/lib64/openmpi4-gcc8/bin/mpicc CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes --enable-openmp=no --disable-avx512
''hack'': change ''LIBS'' in Makefile: ''LIBS = /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas.a''
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
some skipped, all others passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/include/elpa-2019.11.001/modules/elpa_constants.mod 
/usr/local/include/elpa-2019.11.001/modules/elpa_api.mod 
/usr/local/include/elpa-2019.11.001/modules/elpa.mod 
/usr/local/lib/libelpa.a
</blockquote>

==== Pexsi 1.2 ====
The source code must be edited for use with openmpi-4.
<blockquote style="background-color: orange; border: solid thin grey;">
MPI_Address → MPI_Get_address 
MPI_Type_hindexed → MPI_Type_create_hindexed 
MPI_Type_struct → MPI_Type_create_struct 
MPI_Errhandler_set→ remove lines
</blockquote>
The Pole EXpansion and Selected Inversion (PEXSI) method requires the PEXSI library and two dependencies (ParMETIS and SuperLU_DIST).
wget https://www.cp2k.org/static/downloads/pexsi_v1.2.0.tar.gz
tar -zxvf pexsi_v1.2.0.tar.gz
mkdir build
cd build
cmake3 .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DMETIS_LIBRARIES=/share/apps/METIS/lib/libmetis.a -DPARMETIS_LIBRARIES=/share/apps/ParMETIS/lib/libparmetis.a -Dlinalg_BLAS_LIBRARIES=/usr/local/lib/libopenblas.a -Dlinalg_LAPACK_LIBRARIES=/usr/local/lib/libscalapack.a -DCMAKE_CXX_FLAGS="-O3 -march=native -mno-avx512f" -DCMAKE_C_FLAGS="-std=c99 -O2 -march=native -mno-avx512f" -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f"

edit ''cmake/modules/FindLinAlg.cmake'' uncomment line 373 and 375.

make -j 24
sudo make install
sudo make finstall

==== Pexsi 0.10.2 ====
cp config/make.inc.linux.gnu ./make.inc
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PAR_ND_LIBRARY = parmetis 
SEQ_ND_LIBRARY = metis 
 
CC = /usr/lib64/openmpi4-gcc8/bin/mpicc 
CXX = /usr/lib64/openmpi4-gcc8/bin/mpicxx 
FC = /usr/lib64/openmpi4-gcc8/bin/mpifort 
LOADER = /usr/lib64/openmpi4-gcc8/bin/mpicxx 
 
DSUPERLU_DIR = /usr/local 
METIS_DIR = /share/apps/METIS 
PARMETIS_DIR = /share/apps/ParMETIS 
 
DSUPERLU_INCLUDE = -I/usr/local/include 
 
GFORTRAN_LIB = /opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libgfortran.a 
LAPACK_LIB = /usr/local/lib/libscalapack.a 
BLAS_LIB = /usr/local/lib/libopenblas.a
</blockquote>

The source code must be edited for use with openmpi-4.
<blockquote style="background-color: orange; border: solid thin grey;">
MPI_Address → MPI_Get_address 
MPI_Type_hindexed → MPI_Type_create_hindexed 
MPI_Type_struct → MPI_Type_create_struct 
</blockquote>

make
make install
sudo cp /usr/local/src/pexsi_v0.10.2/build/lib/libpexsi_linux_v0.10.2.a /usr/local/lib
sudo cp /usr/local/src/pexsi_v0.10.2/build/include/* /usr/local/include/

==== SpFFT ====
Needed in SIRIUS.
wget https://github.com/eth-cscs/SpFFT/archive/v0.9.9.tar.gz
mv v0.9.9.tar.gz SpFFT-0.9.9.tar.gz
tar -zxvf SpFFT-0.9.9.tar.gz
cd SpFFT-0.9.9
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DCMAKE_INSTALL_RPATH_USE_LINK_PATH=TRUE -DSPFFT_OMP=ON -DSPFFT_MPI=ON -DSPFFT_INSTALL=ON -DSPFFT_STATIC=ON
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libspfft.a
</blockquote>

==== SIRIUS 6.5.3 ====
SIRIUS is a domain specific library for electronic structure calculations.
wget https://github.com/electronic-structure/SIRIUS/archive/v6.5.3.tar.gz
mv v6.5.3.tar.gz SIRIUS-v6.5.3.tar.gz
tar -zxvf SIRIUS-v6.5.3.tar.gz
cd SIRIUS-6.5.3
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/share/apps/SIRIUS -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DGSL_CBLAS_LIBRARY=/usr/local/lib/libgsl.a -DGSL_CBLAS_LIBRARY_DEBUG=/usr/local/lib/libgslcblas.a -DGSL_LIBRARY=/usr/local/lib/libgsl.a -DGSL_LIBRARY_DEBUG=/usr/local/lib/libgsl.a -DUSE_ELPA=ON -DELPA_INCLUDE_DIR=/usr/local/include/elpa-2019.11.001/elpa -DELPA_LIBRARIES="/usr/local/lib/libelpa.a;/usr/local/lib/libscalapack.a;/usr/local/lib/libopenblas.a" -DUSE_VDWXC=ON -DLIBVDWXC_LIBRARIES="/usr/local/lib/libvdwxc.a;/usr/local/lib/libfftw3.a"
make -j 24
make install

==== SIRIUS 6.3.2 ====
wget https://www.cp2k.org/static/downloads/SIRIUS-6.3.2.tar.gz
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/share/apps/SIRIUS -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DUSE_SCALAPACK=ON -DSCALAPACK_LIBRARIES=/usr/local/lib/libscalapack.a -DBLAS_openblas_LIBRARY=/usr/local/lib/libopenblas.a -DLAPACK_openblas_LIBRARY=/usr/local/lib/libopenblas.a -DGSL_CBLAS_LIBRARY=/usr/local/lib/libgsl.a -DGSL_CBLAS_LIBRARY_DEBUG=/usr/local/lib/libgslcblas.a -DGSL_LIBRARY=/usr/local/lib/libgsl.a -DGSL_LIBRARY_DEBUG=/usr/local/lib/libgsl.a
make -j 24
make install -j 24
cp src/mod_files/sirius.mod /share/apps/SIRIUS/include/

==== Plumed ====
Library that enables various enhanced sampling methods.
tar -zxvf plumed-2.6.0.tgz
./configure --prefix=/share/apps/plumed/plumed-2.6.0 --enable-shared=no

change in Makefile.conf
DYNAMIC_LIBS= -lstdc++ -lfftw3 -lgsl -lgslcblas -lz -ldl -llapack -lblas -fopenmp
to
DYNAMIC_LIBS= -lstdc++ /usr/local/lib/libfftw3.a /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a -lz -ldl /usr/local/lib/libopenblas_omp.a -fopenmp -lgfortran

make -j 24
make install

==== QUIP ====
<blockquote style="background-color: orange; border: solid thin grey;">
Do not build using parallel-make
</blockquote>
QUantum mechanics and Interatomic Potentials allows for a wider range of interaction potentials.

wget https://www.cp2k.org/static/downloads/QUIP-cc83ceea5776c40fcb5ab224a25ab04d62175449.zip
export QUIP_ARCH=linux_x86_64_gfortran_openmpi

make config

Please enter the linking options for LAPACK and BLAS libraries:
fill in /usr/local/lib/libopenblas.a
Do you want to compile with CP2K support? y 
Do you want to compile with VASP support? y 
Do you want to compile with Tight Binding (TB) support? y 
Please enter directories where METIS libraries are kept:
fill in /share/apps/METIS/lib/

make libquip
mkdir -p /share/apps/QUIP/QUIP-2015
make PREFIX=/share/apps/QUIP/QUIP-2015 QUIP_INSTALLDIR=/share/apps/QUIP/QUIP-2015 install
mkdir /share/apps/QUIP/QUIP-2015/include/
cp build/linux_x86_64_gfortran_openmpi/quip_unified_wrapper_module.mod /share/apps/QUIP/QUIP-2015/include/
mkdir /share/apps/QUIP/QUIP-2015/lib/
cp build/linux_x86_64_gfortran_openmpi/*.a /share/apps/QUIP/QUIP-2015/lib
cp src/FoX-4.0.3/objs.linux_x86_64_gfortran_openmpi/lib/libFoX_*.a /share/apps/QUIP/QUIP-2015/lib

==== CP2K ====

<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>

<blockquote style="background-color: lightblue; border: solid thin grey;">
CC = /usr/lib64/openmpi4-gcc8/bin/mpicc 
FC = /usr/lib64/openmpi4-gcc8/bin/mpifort 
LD = /usr/lib64/openmpi4-gcc8/bin/mpifort 
AR = ar -r 
 
CFLAGS = -O2 -g -march=native -mno-avx512f -I/usr/local/include/ -L/usr/local/include/ 
 
DFLAGS = -D__MPI_VERSION=4 -D__parallel -D__SCALAPACK 
DFLAGS += -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB 
 
FCFLAGS = $(CFLAGS) $(DFLAGS) 
FCFLAGS += -ffree-form -ffree-line-length-none 
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 
FCFLAGS += -I/usr/local/include -I/share/apps/QUIP/QUIP-2015/include/ -I/share/apps/METIS/include/ -I/share/apps/ParMETIS/include -I/share/apps/plumed/plumed-2.6.0/include/ -I/share/apps/SIRIUS/include/ 
 
LDFLAGS = $(FCFLAGS) 
 
LIBS = /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a 
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a 
LIBS += /usr/local/lib/libint2.a 
LIBS += /usr/local/lib/libfftw3.a 
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a 
LIBS += /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas.a 
LIBS += -lz -lsymspg -ldl -lpthread -lstdc++ -lgomp -lmpi_mpifh -lmpi_cxx -lmpi 
 
FYPPFLAGS = -n --line-marker-format=gfortran5
</blockquote>

<blockquote style="background-color: lightgreen; border: solid thin grey;">
--------------------------------- Summary -------------------------------- 
Number of FAILED tests 0 
Number of WRONG tests 0 
Number of CORRECT tests 3261 
Number of NEW tests 8 
Total number of tests 3269 
GREPME 0 0 3261 8 3269 X 
 
Summary: correct: 3261 / 3269; new: 8; 38min 
Status: OK
</blockquote>

To solve SIRIUS warnings in the top of the output, use the latest version of SIRIUS and modify the following cp2k source files:
cd cp2k-7.1
cd src
wget https://raw.githubusercontent.com/cp2k/cp2k/b1fc8cddc7ca9b30bf6de29e87ac9e3f14c60136/src/sirius_interface.F
wget https://raw.githubusercontent.com/cp2k/cp2k/b1fc8cddc7ca9b30bf6de29e87ac9e3f14c60136/src/input_cp2k_pwdft.F

<blockquote style="background-color: lightblue; border: solid thin grey;">
# Tested with: GFortran 8.3.1, OPENMPICH 4.0.3, OpenBLAS 0.3.0, ScaLAPACK 2.1.0, FFTW 3.3.8, Libint 2.6.0, Libxc 4.3.4, libxsmm 1.15, 
# ELPA 2019.11.001, PLUMED 2.6.0, SPGLIB 1.12.2, QUIP-2015, ParMETIS-4.0.3, Pexsi-1.2.0, SIRIUS 6.5.3, SpFFT 0.9.9, libvdw 0.4.0 
# Author: David Dubbeldam (d.dubbeldam@uva.nl, University of Amsterdam, May 2020) 
 
CC = /usr/lib64/openmpi4-gcc8/bin/mpicc 
FC = /usr/lib64/openmpi4-gcc8/bin/mpifort 
LD = /usr/lib64/openmpi4-gcc8/bin/mpifort 
AR = ar -r 
 
CFLAGS = -O2 -g -march =native -mno-avx512f -I/usr/local/include/ -L/usr/local/include/ 
 
DFLAGS = -D__MPI_VERSION=4 -D__parallel -D__SCALAPACK 
DFLAGS += -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB 
DFLAGS += -D__SIRIUS -D__PLUMED2 -D__QUIP -D__LIBPEXSI -D__ELPA 
 
FCFLAGS = $(CFLAGS) $(DFLAGS) 
FCFLAGS += -ffree-form -ffree-line-length-none 
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 
FCFLAGS += -I/usr/local/include -I/share/apps/QUIP/QUIP-2015/include/ -I/share/apps/METIS/include/ -I/share/apps/ParMETIS/include 
FCFLAGS += -I/share/apps/plumed/plumed-2.6.0/include/ -I/share/apps/SIRIUS/include/sirius 
FCFLAGS += -I/usr/local/include/elpa-2019.11.001/elpa -I/usr/local/include/elpa-2019.11.001/modules 
 
LDFLAGS = $(FCFLAGS) 
 
LIBS = $(PLUMED_DEPENDENCIES) /share/apps/plumed/plumed-2.6.0/lib/libplumed.a 
LIBS += /usr/local/lib/libelpa.a 
LIBS += /usr/local/lib64/libpexsi.a 
LIBS += /share/apps/SIRIUS/lib64/libsirius.a 
LIBS += /usr/local/lib/libspfft.a 
LIBS += /usr/local/lib/libvdwxc.a 
LIBS += /usr/local/lib64/libsuperlu_dist.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libquip_core.a /share/apps/QUIP/QUIP-2015/lib/libatoms.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_sax.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_common.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_utils.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_fsys.a 
LIBS += /share/apps/ParMETIS/lib/libparmetis.a /share/apps/METIS/lib/libmetis.a 
LIBS += /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a 
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a 
LIBS += /usr/local/lib/libint2.a 
LIBS += /usr/local/lib/libfftw3.a 
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a 
LIBS += /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas.a 
LIBS += -lnetcdf -lhdf5_hl -lhdf5 -lz -lsymspg -ldl -lpthread -lstdc++ -lgomp -lmpi_mpifh -lmpi_cxx -lmpi 
 
FYPPFLAGS = -n --line-marker-format=gfortran5
</blockquote>

All tests are fine, but the regression-test hangs on one job, after killing it the test results are
<blockquote style="background-color: orange; border: solid thin grey;">
Number of FAILED tests 1 
Number of WRONG tests 0 
Number of CORRECT tests 3285 
Number of NEW tests 0 
Total number of tests 3286 
GREPME 1 0 3285 0 3286 X 
 
Summary: correct: 3285 / 3286; failed: 1; 95min 
Status: FAILED
</blockquote>

CP2K compiling with GFortran

2020-05-25T08:46:48Z

David Dubbeldam: /* CP2K */

Compiling

== Caveats ==

# the gcc version 4.8.5 mostly works, but fails for the plumed-part in CP2K (plumed itself compiles fine)
# gcc version 9.1.1 fails (compiles but lots of CP2K unit tests fail, even with ''-O2 -g -mtune=generic'')
# gcc version 8.3.1 works, but sometimes optimization needs to be reduced (e.g. gsl).

== Compiling subpackages ==

The following assumes that CP2K will be build from static libraries installed in /usr/local using the ''devtoolset-8'' on ''rocks'' (centos 7.4).

=== Serial ===

==== preparation ====

scl enable devtoolset-8 bash
export CC=/opt/rh/devtoolset-8/root/usr/bin/gcc
export CXX=/opt/rh/devtoolset-8/root/usr/bin/g++
export F77=/opt/rh/devtoolset-8/root/usr/bin/gfortran
export FC=/opt/rh/devtoolset-8/root/usr/bin/gfortran

==== Blas and Lapack ====
wget https://github.com/Reference-LAPACK/lapack/archive/v3.9.0.tar.gz
mv v3.9.0.tar.gz lapack-3.9.0.tar.gz
tar -zxvf lapack-3.9.0.tar.gz
cd lapack-3.9.0
mkdir build
cd build
cmake .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_Fortran_COMPILER=gfortran -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=ON -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f"
make -j 16
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
Result: 100% tests passed, 0 tests failed out of 103
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib64/libblas.a 
/usr/local/lib64/liblapack.a 
/usr/local/lib64/libtmglib.a
</blockquote>

==== OpenBLAS ====
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
wget http://github.com/xianyi/OpenBLAS/archive/v0.3.9.tar.gz
mv v0.3.9.tar.gz OpenBLAS-0.3.9.tar.gz
tar -zxvf OpenBLAS-0.3.9.tar.gz
cd OpenBLAS-0.3.9
make CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" USE_THREAD=0 USE_OPENMP=0 NO_SHARED=1 PREFIX=/usr/local NO_AVX512=1
make tests
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests passed
</blockquote>
sudo make PREFIX=/usr/local NO_SHARED=1 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libopenblas.a
</blockquote>

==== fftw ====

tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
./configure CC=gcc CXX=g++x F77=gfortran FC=gfortran FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --disable-shared --enable-static
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
FFTW transforms passed basic tests! 
</blockquote>
sudo make install

The serial version is created
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libfftw3.a 
</blockquote>

==== Gsl ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O1"
</blockquote>
wget http://gnu.askapache.com/gsl/gsl-2.6.tar.gz
tar -zxvf gsl-2.6.tar.gz
./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="'''-O1''' -march=native -mno-avx512f" CFLAGS="'''-O1''' -march=native -mno-avx512f" CXXFLAGS="'''-O1''' -march=native -mno-avx512f" --enable-shared=no
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
============================================================================ 
Testsuite summary for gsl 2.6 
============================================================================ 
all checks passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libgslcblas.a 
/usr/local/lib/libgsl.a
</blockquote>

==== Libint2 ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-4.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-5.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-6.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-7.tgz
tar -zxvf libint-v2.6.0-cp2k-lmax-5.tgz
cd libint-v2.6.0-cp2k-lmax-5
./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="'''-O2''' -march=native -mno-avx512f" CFLAGS="'''-O2''' -march=native -mno-avx512f" CXXFLAGS="'''-O2''' -march=native -mno-avx512f" --enable-shared=no --enable-fortran --with-cxx-optflags="'''-O2''' -march=native -mno-avx512f"
make -j 24
make -j 24 check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests ok
</blockquote>
sudo make install
sudo make install_fortran

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libint2
</blockquote>

==== Libxsmm ====
A library for improved performance for matrix multiplication and deep learning primitives
wget https://www.cp2k.org/static/downloads/libxsmm-1.15.tar.gz
tar -zxvf libxsmm-1.15.tar.gz
make PREFIX=/usr/local FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" STATIC=1 NO_SHARED=1 MALLOC=0 -j 24
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 16 test okay
</blockquote>
make PREFIX=/usr/local STATIC=1 NO_SHARED=1 install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxsmm.a 
/usr/local/lib/libxsmmext.a 
/usr/local/lib/libxsmmf.a 
/usr/local/lib/libxsmmgen.a 
/usr/local/lib/libxsmmnoblas.a
</blockquote>

==== libvdwxc ====
Libvdwxc is a general library for evaluating energy and potential for exchange-correlation (XC) functionals from the vdW-DF.
wget https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz
tar -zxvf libvdwxc-0.4.0.tar.gz
./configure CC=gcc FC=gfortran FCFLAGS="-O3 -march=native -mno-avx512f" FFTW3_INCLUDES="-I/usr/local/include/" FFTW3_LIBS="/usr/local/lib/libfftw3.a" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes
make -j 24
make check
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libvdwxcfort.a 
/usr/local/lib/libvdwxc.a
</blockquote>

==== Libxc ====
wget https://www.cp2k.org/static/downloads/libxc-4.3.4.tar.gz
tar -zxvf libxc-4.3.4.tar.gz
cd libxc-4.3.4
./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" --enable-shared=no --enable-static=yes --enable-fortran
make -j 24
make check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PASS: xc-run_testsuite 
============================================================================ 
Testsuite summary for libxc 4.3.4 
============================================================================ 
# TOTAL: 1 
# PASS: 1 
</blockquote>
sudo make install
sudo cp src/*.mod /usr/local/include/
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxc.a 
/usr/local/lib/libxcf03.a 
/usr/local/lib/libxcf90.a
</blockquote>

==== Spglib ====
A library for finding and handling crystal symmetries
wget https://github.com/spglib/spglib/archive/v1.11.2.1.tar.gz
mv v1.11.2.1.tar.gz spglib-v1.11.2.1.tar.gz
tar -zxvf spglib-v1.11.2.1.tar.gz
cd spglib-1.11.2.1
mkdir build
cd build
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libsymspg.a
</blockquote>

Rocks/Centos/RH 7 provides precompiled packages
wget https://download-ib01.fedoraproject.org/pub/epel/7/x86_64/Packages/s/spglib-1.11.1-2.el7.x86_64.rpm
wget https://download-ib01.fedoraproject.org/pub/epel/7/x86_64/Packages/s/spglib-devel-1.11.1-2.el7.x86_64.rpm
sudo rpm -ivh spglib-1.11.1-2.el7.x86_64.rpm spglib-devel-1.11.1-2.el7.x86_64.rpm

==== CP2K ====

<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>

<blockquote style="background-color: lightblue; border: solid thin grey;">
CC = gcc 
FC = gfortran 
LD = gfortran 
AR = ar -r 
 
CFLAGS = -O2 -march=native -mno-avx512f -I/usr/local/include -L/usr/local/include 
 
DFLAGS = -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB 
 
FCFLAGS = $(CFLAGS) $(DFLAGS) 
FCFLAGS += -ffree-form -ffree-line-length-none 
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 
FCFLAGS += -I/usr/local/include 
 
LDFLAGS = $(FCFLAGS) 
 
LIBS = /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a 
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a 
LIBS += /usr/local/lib/libint2.a 
LIBS += /usr/local/lib/libfftw3.a 
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a 
LIBS += /usr/local/lib/libopenblas.a 
LIBS += -lz -lsymspg -ldl -lpthread -lstdc++ 
 
FYPPFLAGS = -n --line-marker-format=gfortran5
</blockquote>

make ARCH=local VERSION=sopt test
<blockquote style="background-color: lightgreen; border: solid thin grey;">
--------------------------------- Summary -------------------------------- 
Number of FAILED tests 0 
Number of WRONG tests 0 
Number of CORRECT tests 3201 
Number of NEW tests 3 
Total number of tests 3204 
GREPME 0 0 3201 3 3204 X 
 
Summary: correct: 3201 / 3204; new: 3; 27min 
Status: OK
</blockquote>

=== OpenMP ===

==== preparation ====

scl enable devtoolset-8 bash
export CC=/opt/rh/devtoolset-8/root/usr/bin/gcc
export CXX=/opt/rh/devtoolset-8/root/usr/bin/g++
export F77=/opt/rh/devtoolset-8/root/usr/bin/gfortran
export FC=/opt/rh/devtoolset-8/root/usr/bin/gfortran

==== OpenBLAS ====
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
wget http://github.com/xianyi/OpenBLAS/archive/v0.3.9.tar.gz
mv v0.3.9.tar.gz OpenBLAS-0.3.9.tar.gz
tar -zxvf OpenBLAS-0.3.9.tar.gz
cd OpenBLAS-0.3.9
make CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" USE_THREAD=1 USE_OPENMP=1 NUM_THREADS=64 LIBNAMESUFFIX=omp NO_SHARED=1 PREFIX=/usr/local NO_AVX512=1
make tests
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests passed
</blockquote>
sudo make PREFIX=/usr/local LIBNAMESUFFIX=omp NO_SHARED=1 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libopenblas_omp.a
</blockquote>

==== fftw ====

tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
./configure CC=gcc CXX=g++x F77=gfortran FC=gfortran FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-openmp --disable-shared --enable-static --enable-threads
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
FFTW transforms passed basic tests!
FFTW threaded transforms passed basic tests!
</blockquote>
sudo make install

The serial version is created
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libfftw3_omp.a 
/usr/local/lib/libfftw3_threads.a
</blockquote>

==== Elpa ====
ELPA replaces the ScaLapack SYEVD to improve the performance of Eigen-vector/value problems.
wget http://elpa.mpcdf.mpg.de/html/Releases/2019.11.001/elpa-2019.11.001.tar.gz
tar -zxvf elpa-2019.11.001.tar.gz
cd elpa-2019.11.001
./configure FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CC=/usr/lib64/openmpi4-gcc8/bin/mpicc CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes --enable-openmp=yes --disable-avx512
''hack'': change ''LIBS'' in Makefile: ''LIBS = /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas_omp.a''
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
some skipped, all others passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/include/elpa_openmp-2019.11.001/modules/elpa_constants.mod 
/usr/local/include/elpa_openmp-2019.11.001/modules/elpa_api.mod 
/usr/local/include/elpa_openmp-2019.11.001/modules/elpa.mod 
/usr/local/lib/libelpa_openmp.a
</blockquote>

=== MPI ===

==== preparation ====

scl enable devtoolset-8 bash
module load mpi/openmpi4-x86_64-gcc8
export CC=/usr/lib64/openmpi4-gcc8/bin/mpicc
export CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx
export F77=/usr/lib64/openmpi4-gcc8/bin/mpif77
export FC=/usr/lib64/openmpi4-gcc8/bin/mpifort

Allow ''infiniband'' and ''vader'' to run
export OMPI_MCA_btl_openib_allow_ib=1
export OMPI_MCA_btl_vader_single_copy_mechanism=none

<blockquote style="background-color: orange; border: solid thin grey;">
Note that the used MPI installation must match the used Fortran compiler. If not, then MPI needs to be recompiled using the same compiler.
</blockquote>

==== Blas and Lapack ====
Lapack is needed for SIRIUS
wget https://github.com/Reference-LAPACK/lapack/archive/v3.9.0.tar.gz
mv v3.9.0.tar.gz lapack-3.9.0.tar.gz
tar -zxvf lapack-3.9.0.tar.gz
cd lapack-3.9.0
mkdir build
cd build
cmake .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_Fortran_COMPILER=gfortran -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=ON -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f"
make -j 16
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
Result: 100% tests passed, 0 tests failed out of 103
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib64/libblas.a 
/usr/local/lib64/liblapack.a 
/usr/local/lib64/libtmglib.a
</blockquote>

==== OpenBLAS ====
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
wget http://github.com/xianyi/OpenBLAS/archive/v0.3.9.tar.gz
mv v0.3.9.tar.gz OpenBLAS-0.3.9.tar.gz
tar -zxvf OpenBLAS-0.3.9.tar.gz
cd OpenBLAS-0.3.9
make CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" USE_THREAD=0 USE_OPENMP=0 NO_SHARED=1 PREFIX=/usr/local NO_AVX512=1
make tests
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests passed
</blockquote>
sudo make PREFIX=/usr/local NO_SHARED=1 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libopenblas.a
</blockquote>

==== Scalapack ====
wget https://www.cp2k.org/static/downloads/scalapack-2.1.0.tgz
tar -zxvf scalapack-2.1.0.tgz
scalapack-2.1.0
mkdir build
cd build
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f" -DCMAKE_C_FLAGS="-O3 -march=native -mno-avx512f" -DCMAKE_BUILD_TYPE=Release -DMPI_BASE_DIR=/usr/lib64/openmpi4-gcc9/lib -DMPI_INCLUDE_PATH=/usr/include/openmpi4-x86_64-gcc8 -DMPIEXEC=/usr/lib64/openmpi4-gcc8/bin/mpiexec -DBLAS_LIBRARIES=/usr/local/lib/libopenblas.a -DLAPACK_LIBRARIES=/usr/local/lib/libopenblas.a -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=ON
make -j 16
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
100% tests passed, 0 tests failed out of 96
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/linscalapack.a
</blockquote>

==== COSMA ====
Distributed Communication-Optimal Matrix-Matrix Multiplication Algorithm. COSMA is a replacement of the ''pdgemm'' routine included in scalapack.
git clone --recursive https://github.com/eth-cscs/COSMA cosma
cd cosma
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_INSTALL_INCLUDEDIR=/usr/local/include -DCMAKE_BUILD_TYPE=Release -DCOSMA_BLAS=OPENBLAS -DCOSMA_SCALAPACK=CUSTOM -DBUILD_SHARED_LIBS=OFF -DSCALAPACK_LIBRARIES="/usr/local/lib/libscalapack.a;/usr/local/lib/libopenblas.a;/opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libgfortran.a;/opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libquadmath.a" -DOPENBLAS_LIBRARIES="/usr/local/lib/libopenblas.a;/opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libgfortran.a"
make test

<blockquote style="background-color: red; border: solid thin grey;">
20% tests passed, 4 tests failed out of 5 
 
Total Test time (real) = 7.99 sec 
 
The following tests FAILED: 
2 - test.multiply_using_layout (Failed) 
3 - test.multiply (Failed) 
4 - test.scalar_matmul (Failed) 
5 - test.pdgemm (Failed) 
Errors while running CTest 
</blockquote>

Place the library in front of the scalapack library during linking time.

==== fftw ====

tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
module load mpi/openmpi4-x86_64-gcc8
export OMPI_MCA_btl_openib_allow_ib=1
export OMPI_MCA_btl_vader_single_copy_mechanism=none
./configure CC=/usr/lib64/openmpi4-gcc8/bin/mpicc CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx F77=/usr/lib64/openmpi4-gcc8/bin/mpifort FC=/usr/lib64/openmpi4-gcc8/bin/mpifort FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-openmp --enable-mpi --disable-shared --enable-static --enable-threads
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
FFTW transforms passed basic tests! 
FFTW threaded transforms passed basic tests! 
MPI FFTW transforms passed 10 tests, 1 CPU 
MPI FFTW transforms passed 10 tests, 2 CPUs 
MPI FFTW transforms passed 10 tests, 3 CPUs 
MPI FFTW transforms passed 10 tests, 4 CPUs 
MPI FFTW threaded transforms passed 10 tests!
</blockquote>
sudo make install

The serial, mpi, threaded, and openmp versions are created
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libfftw3.a 
/usr/local/lib/libftw3_mpi.a 
/usr/local/lib/libfftw3_omp.a 
/usr/local/lib/libfftw3_threads.a
</blockquote>

==== Gsl ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O1"
</blockquote>
wget http://gnu.askapache.com/gsl/gsl-2.6.tar.gz
tar -zxvf gsl-2.6.tar.gz
./configure --prefix=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="'''-O1''' -march=native -mno-avx512f" CFLAGS="'''-O1''' -march=native -mno-avx512f" CXXFLAGS="'''-O1''' -march=native -mno-avx512f" --enable-shared=no
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
============================================================================ 
Testsuite summary for gsl 2.6 
============================================================================ 
all checks passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libgslcblas.a 
/usr/local/lib/libgsl.a
</blockquote>

==== Libint2 ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-4.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-5.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-6.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-7.tgz
tar -zxvf libint-v2.6.0-cp2k-lmax-5.tgz
cd libint-v2.6.0-cp2k-lmax-5
./configure --prefix=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="'''-O2''' -march=native -mno-avx512f" CFLAGS="'''-O2''' -march=native -mno-avx512f" CXXFLAGS="'''-O2''' -march=native -mno-avx512f" --enable-shared=no --enable-fortran --with-cxx-optflags="'''-O2''' -march=native -mno-avx512f"
make -j 24
make -j 24 check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests ok
</blockquote>
sudo make install
sudo make install_fortran

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libint2
</blockquote>

==== Libxsmm ====
A library for improved performance for matrix multiplication and deep learning primitives
wget https://www.cp2k.org/static/downloads/libxsmm-1.15.tar.gz
tar -zxvf libxsmm-1.15.tar.gz
make PREFIX=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" STATIC=1 NO_SHARED=1 MALLOC=0 -j 24
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 16 test okay
</blockquote>
make PREFIX=/usr/local STATIC=1 NO_SHARED=1 install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxsmm.a 
/usr/local/lib/libxsmmext.a 
/usr/local/lib/libxsmmf.a 
/usr/local/lib/libxsmmgen.a 
/usr/local/lib/libxsmmnoblas.a
</blockquote>

==== Libxc ====
wget https://www.cp2k.org/static/downloads/libxc-4.3.4.tar.gz
tar -zxvf libxc-4.3.4.tar.gz
cd libxc-4.3.4
./configure --prefix=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" --enable-shared=no --enable-static=yes --enable-fortran
make -j 24
make check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PASS: xc-run_testsuite 
============================================================================ 
Testsuite summary for libxc 4.3.4 
============================================================================ 
# TOTAL: 1 
# PASS: 1 
</blockquote>
sudo make install
sudo cp src/*.mod /usr/local/include/
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxc.a 
/usr/local/lib/libxcf03.a 
/usr/local/lib/libxcf90.a
</blockquote>

==== libvdwxc ====
Libvdwxc is a general library for evaluating energy and potential for exchange-correlation (XC) functionals from the vdW-DF.
wget https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz
tar -zxvf libvdwxc-0.4.0.tar.gz
./configure CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort FCFLAGS="-O3 -march=native -mno-avx512f" FFTW3_INCLUDES="-I/usr/local/include/" FFTW3_LIBS="/usr/local/lib/libfftw3_mpi.a /usr/local/lib/libfftw3.a" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes
make -j 24
make check
sudo make install

==== METIS ====
tar -zxvf parmetis-4.0.3.tar.gz
cd parmetis-4.0.3
cd metis
make config prefix=/share/apps/METIS CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f"
make -j 24
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/share/apps/METIS/lib/libmetis.a
</blockquote>

==== ParMETIS ====
tar -zxvf parmetis-4.0.3.tar.gz
cd parmetis-4.0.3
make config prefix=/share/apps/ParMETIS CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f"
make -j 24
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/share/apps/ParMETIS/lib/libparmetis.a
</blockquote>

==== Superlu-6.1.1 ====
wget https://github.com/xiaoyeli/superlu_dist/archive/v6.1.1.tar.gz
mv v6.1.1.tar.gz superlu_dist_6.1.1.tar.gz
tar -zxvf superlu_dist_6.1.1.tar.gz
mkdir build1
cd build1
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DTPL_PARMETIS_LIBRARIES="-L/share/apps/METIS/lib -L/share/apps/ParMETIS/lib /share/apps/ParMETIS/lib/libparmetis.a /share/apps/METIS/lib/libmetis.a -pthread -Wl,-rpath -Wl,/usr/lib64/openmpi4-gcc8/lib -Wl,--enable-new-dtags -L/usr/lib64/openmpi4-gcc8/lib -lmpi_mpifh -lmpi_cxx -lmpi" -DTPL_PARMETIS_INCLUDE_DIRS=/share/apps/ParMETIS/include -DBUILD_STATIC_LIBS=OFF -DCMAKE_C_FLAGS="-std=c99 -O3 -march=native -mno-avx512f" -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f" -DTPL_LAPACK_LIBRARIES=/usr/local/lib/libscalapack.a -DTPL_BLAS_LIBRARIES=/usr/local/lib/libopenblas.a
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 24 tests passed
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libsuperlu_dist.a
</blockquote>

==== Superlu-5.1.2 ====
wget http://crd-legacy.lbl.gov/~xiaoye/SuperLU/superlu_dist_5.1.2.tar.gz
tar -zxvf superlu_dist_5.1.2.tar.gz
mkdir build
cd build
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DTPL_PARMETIS_LIBRARIES="-L/share/apps/METIS/lib -L/share/apps/ParMETIS/lib /share/apps/ParMETIS/lib/libparmetis.a /share/apps/METIS/lib/libmetis.a -pthread -Wl,-rpath -Wl,/usr/lib64/openmpi4-gcc8/lib -Wl,--enable-new-dtags -L/usr/lib64/openmpi4-gcc8/lib -lmpi_mpifh -lmpi_cxx -lmpi" -DTPL_PARMETIS_INCLUDE_DIRS=/share/apps/ParMETIS/include -DCMAKE_C_FLAGS="-std=c99 -O3 -march=native -mno-avx512f" -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f" -DTPL_BLAS_LIBRARIES=/usr/local/lib/libopenblas_omp.a
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
Running tests... 
Test project /usr/local/src/SuperLU_DIST_5.1.2/build 
Start 1: pddrive 
1/2 Test #1: pddrive .......................... Passed 79.70 sec 
Start 2: pddrive1 
2/2 Test #2: pddrive1 ......................... Passed 78.40 sec 
 
100% tests passed, 0 tests failed out of 2 
 
Total Test time (real) = 158.10 sec
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libsuperlu_dist.a
</blockquote>

==== Elpa ====
ELPA replaces the ScaLapack SYEVD to improve the performance of Eigen-vector/value problems.
wget http://elpa.mpcdf.mpg.de/html/Releases/2019.11.001/elpa-2019.11.001.tar.gz
tar -zxvf elpa-2019.11.001.tar.gz
cd elpa-2019.11.001
./configure FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CC=/usr/lib64/openmpi4-gcc8/bin/mpicc CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes --enable-openmp=no --disable-avx512
''hack'': change ''LIBS'' in Makefile: ''LIBS = /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas.a''
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
some skipped, all others passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/include/elpa-2019.11.001/modules/elpa_constants.mod 
/usr/local/include/elpa-2019.11.001/modules/elpa_api.mod 
/usr/local/include/elpa-2019.11.001/modules/elpa.mod 
/usr/local/lib/libelpa.a
</blockquote>

==== Pexsi 1.2 ====
The source code must be edited for use with openmpi-4.
<blockquote style="background-color: orange; border: solid thin grey;">
MPI_Address → MPI_Get_address 
MPI_Type_hindexed → MPI_Type_create_hindexed 
MPI_Type_struct → MPI_Type_create_struct 
MPI_Errhandler_set→ remove lines
</blockquote>
The Pole EXpansion and Selected Inversion (PEXSI) method requires the PEXSI library and two dependencies (ParMETIS and SuperLU_DIST).
wget https://www.cp2k.org/static/downloads/pexsi_v1.2.0.tar.gz
tar -zxvf pexsi_v1.2.0.tar.gz
mkdir build
cd build
cmake3 .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DMETIS_LIBRARIES=/share/apps/METIS/lib/libmetis.a -DPARMETIS_LIBRARIES=/share/apps/ParMETIS/lib/libparmetis.a -Dlinalg_BLAS_LIBRARIES=/usr/local/lib/libopenblas.a -Dlinalg_LAPACK_LIBRARIES=/usr/local/lib/libscalapack.a -DCMAKE_CXX_FLAGS="-O3 -march=native -mno-avx512f" -DCMAKE_C_FLAGS="-std=c99 -O2 -march=native -mno-avx512f" -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f"

edit ''cmake/modules/FindLinAlg.cmake'' uncomment line 373 and 375.

make -j 24
sudo make install
sudo make finstall

==== Pexsi 0.10.2 ====
cp config/make.inc.linux.gnu ./make.inc
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PAR_ND_LIBRARY = parmetis 
SEQ_ND_LIBRARY = metis 
 
CC = /usr/lib64/openmpi4-gcc8/bin/mpicc 
CXX = /usr/lib64/openmpi4-gcc8/bin/mpicxx 
FC = /usr/lib64/openmpi4-gcc8/bin/mpifort 
LOADER = /usr/lib64/openmpi4-gcc8/bin/mpicxx 
 
DSUPERLU_DIR = /usr/local 
METIS_DIR = /share/apps/METIS 
PARMETIS_DIR = /share/apps/ParMETIS 
 
DSUPERLU_INCLUDE = -I/usr/local/include 
 
GFORTRAN_LIB = /opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libgfortran.a 
LAPACK_LIB = /usr/local/lib/libscalapack.a 
BLAS_LIB = /usr/local/lib/libopenblas.a
</blockquote>

The source code must be edited for use with openmpi-4.
<blockquote style="background-color: orange; border: solid thin grey;">
MPI_Address → MPI_Get_address 
MPI_Type_hindexed → MPI_Type_create_hindexed 
MPI_Type_struct → MPI_Type_create_struct 
</blockquote>

make
make install
sudo cp /usr/local/src/pexsi_v0.10.2/build/lib/libpexsi_linux_v0.10.2.a /usr/local/lib
sudo cp /usr/local/src/pexsi_v0.10.2/build/include/* /usr/local/include/

==== SpFFT ====
Needed in SIRIUS.
wget https://github.com/eth-cscs/SpFFT/archive/v0.9.9.tar.gz
mv v0.9.9.tar.gz SpFFT-0.9.9.tar.gz
tar -zxvf SpFFT-0.9.9.tar.gz
cd SpFFT-0.9.9
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DCMAKE_INSTALL_RPATH_USE_LINK_PATH=TRUE -DSPFFT_OMP=ON -DSPFFT_MPI=ON -DSPFFT_INSTALL=ON -DSPFFT_STATIC=ON
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libspfft.a
</blockquote>

==== SIRIUS 6.5.3 ====
SIRIUS is a domain specific library for electronic structure calculations.
wget https://github.com/electronic-structure/SIRIUS/archive/v6.5.3.tar.gz
mv v6.5.3.tar.gz SIRIUS-v6.5.3.tar.gz
tar -zxvf SIRIUS-v6.5.3.tar.gz
cd SIRIUS-6.5.3
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/share/apps/SIRIUS -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DGSL_CBLAS_LIBRARY=/usr/local/lib/libgsl.a -DGSL_CBLAS_LIBRARY_DEBUG=/usr/local/lib/libgslcblas.a -DGSL_LIBRARY=/usr/local/lib/libgsl.a -DGSL_LIBRARY_DEBUG=/usr/local/lib/libgsl.a -DUSE_ELPA=ON -DELPA_INCLUDE_DIR=/usr/local/include/elpa-2019.11.001/elpa -DELPA_LIBRARIES="/usr/local/lib/libelpa.a;/usr/local/lib/libscalapack.a;/usr/local/lib/libopenblas.a" -DUSE_VDWXC=ON -DLIBVDWXC_LIBRARIES="/usr/local/lib/libvdwxc.a;/usr/local/lib/libfftw3.a"
make -j 24
make install

==== SIRIUS 6.3.2 ====
wget https://www.cp2k.org/static/downloads/SIRIUS-6.3.2.tar.gz
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/share/apps/SIRIUS -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DUSE_SCALAPACK=ON -DSCALAPACK_LIBRARIES=/usr/local/lib/libscalapack.a -DBLAS_openblas_LIBRARY=/usr/local/lib/libopenblas.a -DLAPACK_openblas_LIBRARY=/usr/local/lib/libopenblas.a -DGSL_CBLAS_LIBRARY=/usr/local/lib/libgsl.a -DGSL_CBLAS_LIBRARY_DEBUG=/usr/local/lib/libgslcblas.a -DGSL_LIBRARY=/usr/local/lib/libgsl.a -DGSL_LIBRARY_DEBUG=/usr/local/lib/libgsl.a
make -j 24
make install -j 24
cp src/mod_files/sirius.mod /share/apps/SIRIUS/include/

==== Plumed ====
Library that enables various enhanced sampling methods.
tar -zxvf plumed-2.6.0.tgz
./configure --prefix=/share/apps/plumed/plumed-2.6.0 --enable-shared=no

change in Makefile.conf
DYNAMIC_LIBS= -lstdc++ -lfftw3 -lgsl -lgslcblas -lz -ldl -llapack -lblas -fopenmp
to
DYNAMIC_LIBS= -lstdc++ /usr/local/lib/libfftw3.a /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a -lz -ldl /usr/local/lib/libopenblas_omp.a -fopenmp -lgfortran

make -j 24
make install

==== QUIP ====
<blockquote style="background-color: orange; border: solid thin grey;">
Do not build using parallel-make
</blockquote>
QUantum mechanics and Interatomic Potentials allows for a wider range of interaction potentials.

wget https://www.cp2k.org/static/downloads/QUIP-cc83ceea5776c40fcb5ab224a25ab04d62175449.zip
export QUIP_ARCH=linux_x86_64_gfortran_openmpi

make config

Please enter the linking options for LAPACK and BLAS libraries:
fill in /usr/local/lib/libopenblas.a
Do you want to compile with CP2K support? y 
Do you want to compile with VASP support? y 
Do you want to compile with Tight Binding (TB) support? y 
Please enter directories where METIS libraries are kept:
fill in /share/apps/METIS/lib/

make libquip
mkdir -p /share/apps/QUIP/QUIP-2015
make PREFIX=/share/apps/QUIP/QUIP-2015 QUIP_INSTALLDIR=/share/apps/QUIP/QUIP-2015 install
mkdir /share/apps/QUIP/QUIP-2015/include/
cp build/linux_x86_64_gfortran_openmpi/quip_unified_wrapper_module.mod /share/apps/QUIP/QUIP-2015/include/
mkdir /share/apps/QUIP/QUIP-2015/lib/
cp build/linux_x86_64_gfortran_openmpi/*.a /share/apps/QUIP/QUIP-2015/lib
cp src/FoX-4.0.3/objs.linux_x86_64_gfortran_openmpi/lib/libFoX_*.a /share/apps/QUIP/QUIP-2015/lib

==== CP2K ====

<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>

<blockquote style="background-color: lightblue; border: solid thin grey;">
CC = /usr/lib64/openmpi4-gcc8/bin/mpicc 
FC = /usr/lib64/openmpi4-gcc8/bin/mpifort 
LD = /usr/lib64/openmpi4-gcc8/bin/mpifort 
AR = ar -r 
 
CFLAGS = -O2 -g -march=native -mno-avx512f -I/usr/local/include/ -L/usr/local/include/ 
 
DFLAGS = -D__MPI_VERSION=4 -D__parallel -D__SCALAPACK 
DFLAGS += -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB 
 
FCFLAGS = $(CFLAGS) $(DFLAGS) 
FCFLAGS += -ffree-form -ffree-line-length-none 
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 
FCFLAGS += -I/usr/local/include -I/share/apps/QUIP/QUIP-2015/include/ -I/share/apps/METIS/include/ -I/share/apps/ParMETIS/include -I/share/apps/plumed/plumed-2.6.0/include/ -I/share/apps/SIRIUS/include/ 
 
LDFLAGS = $(FCFLAGS) 
 
LIBS = /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a 
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a 
LIBS += /usr/local/lib/libint2.a 
LIBS += /usr/local/lib/libfftw3.a 
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a 
LIBS += /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas.a 
LIBS += -lz -lsymspg -ldl -lpthread -lstdc++ -lgomp -lmpi_mpifh -lmpi_cxx -lmpi 
 
FYPPFLAGS = -n --line-marker-format=gfortran5
</blockquote>

<blockquote style="background-color: lightgreen; border: solid thin grey;">
--------------------------------- Summary -------------------------------- 
Number of FAILED tests 0 
Number of WRONG tests 0 
Number of CORRECT tests 3261 
Number of NEW tests 8 
Total number of tests 3269 
GREPME 0 0 3261 8 3269 X 
 
Summary: correct: 3261 / 3269; new: 8; 38min 
Status: OK
</blockquote>

To solve SIRIUS warnings in the top of the output, use the latest version of SIRIUS and modify the following cp2k source files:
cd cp2k-7.1
cd src
wget https://raw.githubusercontent.com/cp2k/cp2k/b1fc8cddc7ca9b30bf6de29e87ac9e3f14c60136/src/sirius_interface.F
wget https://raw.githubusercontent.com/cp2k/cp2k/b1fc8cddc7ca9b30bf6de29e87ac9e3f14c60136/src/input_cp2k_pwdft.F

<blockquote style="background-color: lightblue; border: solid thin grey;">
# Tested with: GFortran 8.3.1, OPENMPICH 4.0.3, OpenBLAS 0.3.0, ScaLAPACK 2.1.0, FFTW 3.3.8, Libint 2.6.0, Libxc 4.3.4, libxsmm 1.15, 
# ELPA 2019.11.001, PLUMED 2.6.0, SPGLIB 1.12.2, QUIP-2015, ParMETIS-4.0.3, Pexsi-1.2.0, SIRIUS 6.5.3, SpFFT 0.9.9, libvdw 0.4.0 
# Author: David Dubbeldam (d.dubbeldam@uva.nl, University of Amsterdam, May 2020) 
 
CC = /usr/lib64/openmpi4-gcc8/bin/mpicc 
FC = /usr/lib64/openmpi4-gcc8/bin/mpifort 
LD = /usr/lib64/openmpi4-gcc8/bin/mpifort 
AR = ar -r 
 
CFLAGS = -O3 -g -mtune=native -mno-avx512f -I/usr/local/include/ -L/usr/local/include/ 
 
DFLAGS = -D__MPI_VERSION=4 -D__parallel -D__SCALAPACK 
DFLAGS += -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB 
DFLAGS += -D__SIRIUS -D__PLUMED2 -D__QUIP -D__LIBPEXSI -D__ELPA 
 
FCFLAGS = $(CFLAGS) $(DFLAGS) 
FCFLAGS += -ffree-form -ffree-line-length-none 
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 
FCFLAGS += -I/usr/local/include -I/share/apps/QUIP/QUIP-2015/include/ -I/share/apps/METIS/include/ -I/share/apps/ParMETIS/include 
FCFLAGS += -I/share/apps/plumed/plumed-2.6.0/include/ -I/share/apps/SIRIUS/include/sirius 
FCFLAGS += -I/usr/local/include/elpa-2019.11.001/elpa -I/usr/local/include/elpa-2019.11.001/modules 
 
LDFLAGS = $(FCFLAGS) 
 
LIBS = $(PLUMED_DEPENDENCIES) /share/apps/plumed/plumed-2.6.0/lib/libplumed.a 
LIBS += /usr/local/lib/libelpa.a 
LIBS += /usr/local/lib64/libpexsi.a 
LIBS += /share/apps/SIRIUS/lib64/libsirius.a 
LIBS += /usr/local/lib/libspfft.a 
LIBS += /usr/local/lib/libvdwxc.a 
LIBS += /usr/local/lib64/libsuperlu_dist.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libquip_core.a /share/apps/QUIP/QUIP-2015/lib/libatoms.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_sax.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_common.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_utils.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_fsys.a 
LIBS += /share/apps/ParMETIS/lib/libparmetis.a /share/apps/METIS/lib/libmetis.a 
LIBS += /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a 
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a 
LIBS += /usr/local/lib/libint2.a 
LIBS += /usr/local/lib/libfftw3.a 
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a 
LIBS += /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas.a 
LIBS += -lnetcdf -lhdf5_hl -lhdf5 -lz -lsymspg -ldl -lpthread -lstdc++ -lgomp -lmpi_mpifh -lmpi_cxx -lmpi 
 
FYPPFLAGS = -n --line-marker-format=gfortran5
</blockquote>

All tests are fine, but the regression-test hangs on one job, after killing it the test results are
<blockquote style="background-color: orange; border: solid thin grey;">
Number of FAILED tests 1 
Number of WRONG tests 0 
Number of CORRECT tests 3285 
Number of NEW tests 0 
Total number of tests 3286 
GREPME 1 0 3285 0 3286 X 
 
Summary: correct: 3285 / 3286; failed: 1; 95min 
Status: FAILED
</blockquote>

CP2K compiling with GFortran

2020-05-25T08:46:25Z

David Dubbeldam: /* CP2K */

Compiling

== Caveats ==

# the gcc version 4.8.5 mostly works, but fails for the plumed-part in CP2K (plumed itself compiles fine)
# gcc version 9.1.1 fails (compiles but lots of CP2K unit tests fail, even with ''-O2 -g -mtune=generic'')
# gcc version 8.3.1 works, but sometimes optimization needs to be reduced (e.g. gsl).

== Compiling subpackages ==

The following assumes that CP2K will be build from static libraries installed in /usr/local using the ''devtoolset-8'' on ''rocks'' (centos 7.4).

=== Serial ===

==== preparation ====

scl enable devtoolset-8 bash
export CC=/opt/rh/devtoolset-8/root/usr/bin/gcc
export CXX=/opt/rh/devtoolset-8/root/usr/bin/g++
export F77=/opt/rh/devtoolset-8/root/usr/bin/gfortran
export FC=/opt/rh/devtoolset-8/root/usr/bin/gfortran

==== Blas and Lapack ====
wget https://github.com/Reference-LAPACK/lapack/archive/v3.9.0.tar.gz
mv v3.9.0.tar.gz lapack-3.9.0.tar.gz
tar -zxvf lapack-3.9.0.tar.gz
cd lapack-3.9.0
mkdir build
cd build
cmake .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_Fortran_COMPILER=gfortran -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=ON -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f"
make -j 16
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
Result: 100% tests passed, 0 tests failed out of 103
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib64/libblas.a 
/usr/local/lib64/liblapack.a 
/usr/local/lib64/libtmglib.a
</blockquote>

==== OpenBLAS ====
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
wget http://github.com/xianyi/OpenBLAS/archive/v0.3.9.tar.gz
mv v0.3.9.tar.gz OpenBLAS-0.3.9.tar.gz
tar -zxvf OpenBLAS-0.3.9.tar.gz
cd OpenBLAS-0.3.9
make CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" USE_THREAD=0 USE_OPENMP=0 NO_SHARED=1 PREFIX=/usr/local NO_AVX512=1
make tests
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests passed
</blockquote>
sudo make PREFIX=/usr/local NO_SHARED=1 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libopenblas.a
</blockquote>

==== fftw ====

tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
./configure CC=gcc CXX=g++x F77=gfortran FC=gfortran FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --disable-shared --enable-static
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
FFTW transforms passed basic tests! 
</blockquote>
sudo make install

The serial version is created
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libfftw3.a 
</blockquote>

==== Gsl ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O1"
</blockquote>
wget http://gnu.askapache.com/gsl/gsl-2.6.tar.gz
tar -zxvf gsl-2.6.tar.gz
./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="'''-O1''' -march=native -mno-avx512f" CFLAGS="'''-O1''' -march=native -mno-avx512f" CXXFLAGS="'''-O1''' -march=native -mno-avx512f" --enable-shared=no
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
============================================================================ 
Testsuite summary for gsl 2.6 
============================================================================ 
all checks passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libgslcblas.a 
/usr/local/lib/libgsl.a
</blockquote>

==== Libint2 ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-4.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-5.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-6.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-7.tgz
tar -zxvf libint-v2.6.0-cp2k-lmax-5.tgz
cd libint-v2.6.0-cp2k-lmax-5
./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="'''-O2''' -march=native -mno-avx512f" CFLAGS="'''-O2''' -march=native -mno-avx512f" CXXFLAGS="'''-O2''' -march=native -mno-avx512f" --enable-shared=no --enable-fortran --with-cxx-optflags="'''-O2''' -march=native -mno-avx512f"
make -j 24
make -j 24 check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests ok
</blockquote>
sudo make install
sudo make install_fortran

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libint2
</blockquote>

==== Libxsmm ====
A library for improved performance for matrix multiplication and deep learning primitives
wget https://www.cp2k.org/static/downloads/libxsmm-1.15.tar.gz
tar -zxvf libxsmm-1.15.tar.gz
make PREFIX=/usr/local FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" STATIC=1 NO_SHARED=1 MALLOC=0 -j 24
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 16 test okay
</blockquote>
make PREFIX=/usr/local STATIC=1 NO_SHARED=1 install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxsmm.a 
/usr/local/lib/libxsmmext.a 
/usr/local/lib/libxsmmf.a 
/usr/local/lib/libxsmmgen.a 
/usr/local/lib/libxsmmnoblas.a
</blockquote>

==== libvdwxc ====
Libvdwxc is a general library for evaluating energy and potential for exchange-correlation (XC) functionals from the vdW-DF.
wget https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz
tar -zxvf libvdwxc-0.4.0.tar.gz
./configure CC=gcc FC=gfortran FCFLAGS="-O3 -march=native -mno-avx512f" FFTW3_INCLUDES="-I/usr/local/include/" FFTW3_LIBS="/usr/local/lib/libfftw3.a" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes
make -j 24
make check
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libvdwxcfort.a 
/usr/local/lib/libvdwxc.a
</blockquote>

==== Libxc ====
wget https://www.cp2k.org/static/downloads/libxc-4.3.4.tar.gz
tar -zxvf libxc-4.3.4.tar.gz
cd libxc-4.3.4
./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" --enable-shared=no --enable-static=yes --enable-fortran
make -j 24
make check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PASS: xc-run_testsuite 
============================================================================ 
Testsuite summary for libxc 4.3.4 
============================================================================ 
# TOTAL: 1 
# PASS: 1 
</blockquote>
sudo make install
sudo cp src/*.mod /usr/local/include/
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxc.a 
/usr/local/lib/libxcf03.a 
/usr/local/lib/libxcf90.a
</blockquote>

==== Spglib ====
A library for finding and handling crystal symmetries
wget https://github.com/spglib/spglib/archive/v1.11.2.1.tar.gz
mv v1.11.2.1.tar.gz spglib-v1.11.2.1.tar.gz
tar -zxvf spglib-v1.11.2.1.tar.gz
cd spglib-1.11.2.1
mkdir build
cd build
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libsymspg.a
</blockquote>

Rocks/Centos/RH 7 provides precompiled packages
wget https://download-ib01.fedoraproject.org/pub/epel/7/x86_64/Packages/s/spglib-1.11.1-2.el7.x86_64.rpm
wget https://download-ib01.fedoraproject.org/pub/epel/7/x86_64/Packages/s/spglib-devel-1.11.1-2.el7.x86_64.rpm
sudo rpm -ivh spglib-1.11.1-2.el7.x86_64.rpm spglib-devel-1.11.1-2.el7.x86_64.rpm

==== CP2K ====

<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>

<blockquote style="background-color: lightblue; border: solid thin grey;">
CC = gcc 
FC = gfortran 
LD = gfortran 
AR = ar -r 
 
CFLAGS = -O3 -mtune=native -mno-avx512f -I/usr/local/include -L/usr/local/include 
 
DFLAGS = -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB 
 
FCFLAGS = $(CFLAGS) $(DFLAGS) 
FCFLAGS += -ffree-form -ffree-line-length-none 
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 
FCFLAGS += -I/usr/local/include 
 
LDFLAGS = $(FCFLAGS) 
 
LIBS = /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a 
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a 
LIBS += /usr/local/lib/libint2.a 
LIBS += /usr/local/lib/libfftw3.a 
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a 
LIBS += /usr/local/lib/libopenblas.a 
LIBS += -lz -lsymspg -ldl -lpthread -lstdc++ 
 
FYPPFLAGS = -n --line-marker-format=gfortran5
</blockquote>

make ARCH=local VERSION=sopt test
<blockquote style="background-color: lightgreen; border: solid thin grey;">
--------------------------------- Summary -------------------------------- 
Number of FAILED tests 0 
Number of WRONG tests 0 
Number of CORRECT tests 3201 
Number of NEW tests 3 
Total number of tests 3204 
GREPME 0 0 3201 3 3204 X 
 
Summary: correct: 3201 / 3204; new: 3; 27min 
Status: OK
</blockquote>

=== OpenMP ===

==== preparation ====

scl enable devtoolset-8 bash
export CC=/opt/rh/devtoolset-8/root/usr/bin/gcc
export CXX=/opt/rh/devtoolset-8/root/usr/bin/g++
export F77=/opt/rh/devtoolset-8/root/usr/bin/gfortran
export FC=/opt/rh/devtoolset-8/root/usr/bin/gfortran

==== OpenBLAS ====
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
wget http://github.com/xianyi/OpenBLAS/archive/v0.3.9.tar.gz
mv v0.3.9.tar.gz OpenBLAS-0.3.9.tar.gz
tar -zxvf OpenBLAS-0.3.9.tar.gz
cd OpenBLAS-0.3.9
make CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" USE_THREAD=1 USE_OPENMP=1 NUM_THREADS=64 LIBNAMESUFFIX=omp NO_SHARED=1 PREFIX=/usr/local NO_AVX512=1
make tests
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests passed
</blockquote>
sudo make PREFIX=/usr/local LIBNAMESUFFIX=omp NO_SHARED=1 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libopenblas_omp.a
</blockquote>

==== fftw ====

tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
./configure CC=gcc CXX=g++x F77=gfortran FC=gfortran FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-openmp --disable-shared --enable-static --enable-threads
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
FFTW transforms passed basic tests!
FFTW threaded transforms passed basic tests!
</blockquote>
sudo make install

The serial version is created
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libfftw3_omp.a 
/usr/local/lib/libfftw3_threads.a
</blockquote>

==== Elpa ====
ELPA replaces the ScaLapack SYEVD to improve the performance of Eigen-vector/value problems.
wget http://elpa.mpcdf.mpg.de/html/Releases/2019.11.001/elpa-2019.11.001.tar.gz
tar -zxvf elpa-2019.11.001.tar.gz
cd elpa-2019.11.001
./configure FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CC=/usr/lib64/openmpi4-gcc8/bin/mpicc CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes --enable-openmp=yes --disable-avx512
''hack'': change ''LIBS'' in Makefile: ''LIBS = /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas_omp.a''
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
some skipped, all others passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/include/elpa_openmp-2019.11.001/modules/elpa_constants.mod 
/usr/local/include/elpa_openmp-2019.11.001/modules/elpa_api.mod 
/usr/local/include/elpa_openmp-2019.11.001/modules/elpa.mod 
/usr/local/lib/libelpa_openmp.a
</blockquote>

=== MPI ===

==== preparation ====

scl enable devtoolset-8 bash
module load mpi/openmpi4-x86_64-gcc8
export CC=/usr/lib64/openmpi4-gcc8/bin/mpicc
export CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx
export F77=/usr/lib64/openmpi4-gcc8/bin/mpif77
export FC=/usr/lib64/openmpi4-gcc8/bin/mpifort

Allow ''infiniband'' and ''vader'' to run
export OMPI_MCA_btl_openib_allow_ib=1
export OMPI_MCA_btl_vader_single_copy_mechanism=none

<blockquote style="background-color: orange; border: solid thin grey;">
Note that the used MPI installation must match the used Fortran compiler. If not, then MPI needs to be recompiled using the same compiler.
</blockquote>

==== Blas and Lapack ====
Lapack is needed for SIRIUS
wget https://github.com/Reference-LAPACK/lapack/archive/v3.9.0.tar.gz
mv v3.9.0.tar.gz lapack-3.9.0.tar.gz
tar -zxvf lapack-3.9.0.tar.gz
cd lapack-3.9.0
mkdir build
cd build
cmake .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_Fortran_COMPILER=gfortran -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=ON -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f"
make -j 16
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
Result: 100% tests passed, 0 tests failed out of 103
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib64/libblas.a 
/usr/local/lib64/liblapack.a 
/usr/local/lib64/libtmglib.a
</blockquote>

==== OpenBLAS ====
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
wget http://github.com/xianyi/OpenBLAS/archive/v0.3.9.tar.gz
mv v0.3.9.tar.gz OpenBLAS-0.3.9.tar.gz
tar -zxvf OpenBLAS-0.3.9.tar.gz
cd OpenBLAS-0.3.9
make CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" USE_THREAD=0 USE_OPENMP=0 NO_SHARED=1 PREFIX=/usr/local NO_AVX512=1
make tests
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests passed
</blockquote>
sudo make PREFIX=/usr/local NO_SHARED=1 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libopenblas.a
</blockquote>

==== Scalapack ====
wget https://www.cp2k.org/static/downloads/scalapack-2.1.0.tgz
tar -zxvf scalapack-2.1.0.tgz
scalapack-2.1.0
mkdir build
cd build
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f" -DCMAKE_C_FLAGS="-O3 -march=native -mno-avx512f" -DCMAKE_BUILD_TYPE=Release -DMPI_BASE_DIR=/usr/lib64/openmpi4-gcc9/lib -DMPI_INCLUDE_PATH=/usr/include/openmpi4-x86_64-gcc8 -DMPIEXEC=/usr/lib64/openmpi4-gcc8/bin/mpiexec -DBLAS_LIBRARIES=/usr/local/lib/libopenblas.a -DLAPACK_LIBRARIES=/usr/local/lib/libopenblas.a -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=ON
make -j 16
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
100% tests passed, 0 tests failed out of 96
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/linscalapack.a
</blockquote>

==== COSMA ====
Distributed Communication-Optimal Matrix-Matrix Multiplication Algorithm. COSMA is a replacement of the ''pdgemm'' routine included in scalapack.
git clone --recursive https://github.com/eth-cscs/COSMA cosma
cd cosma
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_INSTALL_INCLUDEDIR=/usr/local/include -DCMAKE_BUILD_TYPE=Release -DCOSMA_BLAS=OPENBLAS -DCOSMA_SCALAPACK=CUSTOM -DBUILD_SHARED_LIBS=OFF -DSCALAPACK_LIBRARIES="/usr/local/lib/libscalapack.a;/usr/local/lib/libopenblas.a;/opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libgfortran.a;/opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libquadmath.a" -DOPENBLAS_LIBRARIES="/usr/local/lib/libopenblas.a;/opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libgfortran.a"
make test

<blockquote style="background-color: red; border: solid thin grey;">
20% tests passed, 4 tests failed out of 5 
 
Total Test time (real) = 7.99 sec 
 
The following tests FAILED: 
2 - test.multiply_using_layout (Failed) 
3 - test.multiply (Failed) 
4 - test.scalar_matmul (Failed) 
5 - test.pdgemm (Failed) 
Errors while running CTest 
</blockquote>

Place the library in front of the scalapack library during linking time.

==== fftw ====

tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
module load mpi/openmpi4-x86_64-gcc8
export OMPI_MCA_btl_openib_allow_ib=1
export OMPI_MCA_btl_vader_single_copy_mechanism=none
./configure CC=/usr/lib64/openmpi4-gcc8/bin/mpicc CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx F77=/usr/lib64/openmpi4-gcc8/bin/mpifort FC=/usr/lib64/openmpi4-gcc8/bin/mpifort FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-openmp --enable-mpi --disable-shared --enable-static --enable-threads
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
FFTW transforms passed basic tests! 
FFTW threaded transforms passed basic tests! 
MPI FFTW transforms passed 10 tests, 1 CPU 
MPI FFTW transforms passed 10 tests, 2 CPUs 
MPI FFTW transforms passed 10 tests, 3 CPUs 
MPI FFTW transforms passed 10 tests, 4 CPUs 
MPI FFTW threaded transforms passed 10 tests!
</blockquote>
sudo make install

The serial, mpi, threaded, and openmp versions are created
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libfftw3.a 
/usr/local/lib/libftw3_mpi.a 
/usr/local/lib/libfftw3_omp.a 
/usr/local/lib/libfftw3_threads.a
</blockquote>

==== Gsl ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O1"
</blockquote>
wget http://gnu.askapache.com/gsl/gsl-2.6.tar.gz
tar -zxvf gsl-2.6.tar.gz
./configure --prefix=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="'''-O1''' -march=native -mno-avx512f" CFLAGS="'''-O1''' -march=native -mno-avx512f" CXXFLAGS="'''-O1''' -march=native -mno-avx512f" --enable-shared=no
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
============================================================================ 
Testsuite summary for gsl 2.6 
============================================================================ 
all checks passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libgslcblas.a 
/usr/local/lib/libgsl.a
</blockquote>

==== Libint2 ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-4.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-5.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-6.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-7.tgz
tar -zxvf libint-v2.6.0-cp2k-lmax-5.tgz
cd libint-v2.6.0-cp2k-lmax-5
./configure --prefix=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="'''-O2''' -march=native -mno-avx512f" CFLAGS="'''-O2''' -march=native -mno-avx512f" CXXFLAGS="'''-O2''' -march=native -mno-avx512f" --enable-shared=no --enable-fortran --with-cxx-optflags="'''-O2''' -march=native -mno-avx512f"
make -j 24
make -j 24 check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests ok
</blockquote>
sudo make install
sudo make install_fortran

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libint2
</blockquote>

==== Libxsmm ====
A library for improved performance for matrix multiplication and deep learning primitives
wget https://www.cp2k.org/static/downloads/libxsmm-1.15.tar.gz
tar -zxvf libxsmm-1.15.tar.gz
make PREFIX=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" STATIC=1 NO_SHARED=1 MALLOC=0 -j 24
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 16 test okay
</blockquote>
make PREFIX=/usr/local STATIC=1 NO_SHARED=1 install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxsmm.a 
/usr/local/lib/libxsmmext.a 
/usr/local/lib/libxsmmf.a 
/usr/local/lib/libxsmmgen.a 
/usr/local/lib/libxsmmnoblas.a
</blockquote>

==== Libxc ====
wget https://www.cp2k.org/static/downloads/libxc-4.3.4.tar.gz
tar -zxvf libxc-4.3.4.tar.gz
cd libxc-4.3.4
./configure --prefix=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" --enable-shared=no --enable-static=yes --enable-fortran
make -j 24
make check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PASS: xc-run_testsuite 
============================================================================ 
Testsuite summary for libxc 4.3.4 
============================================================================ 
# TOTAL: 1 
# PASS: 1 
</blockquote>
sudo make install
sudo cp src/*.mod /usr/local/include/
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxc.a 
/usr/local/lib/libxcf03.a 
/usr/local/lib/libxcf90.a
</blockquote>

==== libvdwxc ====
Libvdwxc is a general library for evaluating energy and potential for exchange-correlation (XC) functionals from the vdW-DF.
wget https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz
tar -zxvf libvdwxc-0.4.0.tar.gz
./configure CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort FCFLAGS="-O3 -march=native -mno-avx512f" FFTW3_INCLUDES="-I/usr/local/include/" FFTW3_LIBS="/usr/local/lib/libfftw3_mpi.a /usr/local/lib/libfftw3.a" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes
make -j 24
make check
sudo make install

==== METIS ====
tar -zxvf parmetis-4.0.3.tar.gz
cd parmetis-4.0.3
cd metis
make config prefix=/share/apps/METIS CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f"
make -j 24
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/share/apps/METIS/lib/libmetis.a
</blockquote>

==== ParMETIS ====
tar -zxvf parmetis-4.0.3.tar.gz
cd parmetis-4.0.3
make config prefix=/share/apps/ParMETIS CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f"
make -j 24
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/share/apps/ParMETIS/lib/libparmetis.a
</blockquote>

==== Superlu-6.1.1 ====
wget https://github.com/xiaoyeli/superlu_dist/archive/v6.1.1.tar.gz
mv v6.1.1.tar.gz superlu_dist_6.1.1.tar.gz
tar -zxvf superlu_dist_6.1.1.tar.gz
mkdir build1
cd build1
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DTPL_PARMETIS_LIBRARIES="-L/share/apps/METIS/lib -L/share/apps/ParMETIS/lib /share/apps/ParMETIS/lib/libparmetis.a /share/apps/METIS/lib/libmetis.a -pthread -Wl,-rpath -Wl,/usr/lib64/openmpi4-gcc8/lib -Wl,--enable-new-dtags -L/usr/lib64/openmpi4-gcc8/lib -lmpi_mpifh -lmpi_cxx -lmpi" -DTPL_PARMETIS_INCLUDE_DIRS=/share/apps/ParMETIS/include -DBUILD_STATIC_LIBS=OFF -DCMAKE_C_FLAGS="-std=c99 -O3 -march=native -mno-avx512f" -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f" -DTPL_LAPACK_LIBRARIES=/usr/local/lib/libscalapack.a -DTPL_BLAS_LIBRARIES=/usr/local/lib/libopenblas.a
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 24 tests passed
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libsuperlu_dist.a
</blockquote>

==== Superlu-5.1.2 ====
wget http://crd-legacy.lbl.gov/~xiaoye/SuperLU/superlu_dist_5.1.2.tar.gz
tar -zxvf superlu_dist_5.1.2.tar.gz
mkdir build
cd build
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DTPL_PARMETIS_LIBRARIES="-L/share/apps/METIS/lib -L/share/apps/ParMETIS/lib /share/apps/ParMETIS/lib/libparmetis.a /share/apps/METIS/lib/libmetis.a -pthread -Wl,-rpath -Wl,/usr/lib64/openmpi4-gcc8/lib -Wl,--enable-new-dtags -L/usr/lib64/openmpi4-gcc8/lib -lmpi_mpifh -lmpi_cxx -lmpi" -DTPL_PARMETIS_INCLUDE_DIRS=/share/apps/ParMETIS/include -DCMAKE_C_FLAGS="-std=c99 -O3 -march=native -mno-avx512f" -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f" -DTPL_BLAS_LIBRARIES=/usr/local/lib/libopenblas_omp.a
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
Running tests... 
Test project /usr/local/src/SuperLU_DIST_5.1.2/build 
Start 1: pddrive 
1/2 Test #1: pddrive .......................... Passed 79.70 sec 
Start 2: pddrive1 
2/2 Test #2: pddrive1 ......................... Passed 78.40 sec 
 
100% tests passed, 0 tests failed out of 2 
 
Total Test time (real) = 158.10 sec
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libsuperlu_dist.a
</blockquote>

==== Elpa ====
ELPA replaces the ScaLapack SYEVD to improve the performance of Eigen-vector/value problems.
wget http://elpa.mpcdf.mpg.de/html/Releases/2019.11.001/elpa-2019.11.001.tar.gz
tar -zxvf elpa-2019.11.001.tar.gz
cd elpa-2019.11.001
./configure FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CC=/usr/lib64/openmpi4-gcc8/bin/mpicc CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes --enable-openmp=no --disable-avx512
''hack'': change ''LIBS'' in Makefile: ''LIBS = /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas.a''
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
some skipped, all others passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/include/elpa-2019.11.001/modules/elpa_constants.mod 
/usr/local/include/elpa-2019.11.001/modules/elpa_api.mod 
/usr/local/include/elpa-2019.11.001/modules/elpa.mod 
/usr/local/lib/libelpa.a
</blockquote>

==== Pexsi 1.2 ====
The source code must be edited for use with openmpi-4.
<blockquote style="background-color: orange; border: solid thin grey;">
MPI_Address → MPI_Get_address 
MPI_Type_hindexed → MPI_Type_create_hindexed 
MPI_Type_struct → MPI_Type_create_struct 
MPI_Errhandler_set→ remove lines
</blockquote>
The Pole EXpansion and Selected Inversion (PEXSI) method requires the PEXSI library and two dependencies (ParMETIS and SuperLU_DIST).
wget https://www.cp2k.org/static/downloads/pexsi_v1.2.0.tar.gz
tar -zxvf pexsi_v1.2.0.tar.gz
mkdir build
cd build
cmake3 .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DMETIS_LIBRARIES=/share/apps/METIS/lib/libmetis.a -DPARMETIS_LIBRARIES=/share/apps/ParMETIS/lib/libparmetis.a -Dlinalg_BLAS_LIBRARIES=/usr/local/lib/libopenblas.a -Dlinalg_LAPACK_LIBRARIES=/usr/local/lib/libscalapack.a -DCMAKE_CXX_FLAGS="-O3 -march=native -mno-avx512f" -DCMAKE_C_FLAGS="-std=c99 -O2 -march=native -mno-avx512f" -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f"

edit ''cmake/modules/FindLinAlg.cmake'' uncomment line 373 and 375.

make -j 24
sudo make install
sudo make finstall

==== Pexsi 0.10.2 ====
cp config/make.inc.linux.gnu ./make.inc
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PAR_ND_LIBRARY = parmetis 
SEQ_ND_LIBRARY = metis 
 
CC = /usr/lib64/openmpi4-gcc8/bin/mpicc 
CXX = /usr/lib64/openmpi4-gcc8/bin/mpicxx 
FC = /usr/lib64/openmpi4-gcc8/bin/mpifort 
LOADER = /usr/lib64/openmpi4-gcc8/bin/mpicxx 
 
DSUPERLU_DIR = /usr/local 
METIS_DIR = /share/apps/METIS 
PARMETIS_DIR = /share/apps/ParMETIS 
 
DSUPERLU_INCLUDE = -I/usr/local/include 
 
GFORTRAN_LIB = /opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libgfortran.a 
LAPACK_LIB = /usr/local/lib/libscalapack.a 
BLAS_LIB = /usr/local/lib/libopenblas.a
</blockquote>

The source code must be edited for use with openmpi-4.
<blockquote style="background-color: orange; border: solid thin grey;">
MPI_Address → MPI_Get_address 
MPI_Type_hindexed → MPI_Type_create_hindexed 
MPI_Type_struct → MPI_Type_create_struct 
</blockquote>

make
make install
sudo cp /usr/local/src/pexsi_v0.10.2/build/lib/libpexsi_linux_v0.10.2.a /usr/local/lib
sudo cp /usr/local/src/pexsi_v0.10.2/build/include/* /usr/local/include/

==== SpFFT ====
Needed in SIRIUS.
wget https://github.com/eth-cscs/SpFFT/archive/v0.9.9.tar.gz
mv v0.9.9.tar.gz SpFFT-0.9.9.tar.gz
tar -zxvf SpFFT-0.9.9.tar.gz
cd SpFFT-0.9.9
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DCMAKE_INSTALL_RPATH_USE_LINK_PATH=TRUE -DSPFFT_OMP=ON -DSPFFT_MPI=ON -DSPFFT_INSTALL=ON -DSPFFT_STATIC=ON
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libspfft.a
</blockquote>

==== SIRIUS 6.5.3 ====
SIRIUS is a domain specific library for electronic structure calculations.
wget https://github.com/electronic-structure/SIRIUS/archive/v6.5.3.tar.gz
mv v6.5.3.tar.gz SIRIUS-v6.5.3.tar.gz
tar -zxvf SIRIUS-v6.5.3.tar.gz
cd SIRIUS-6.5.3
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/share/apps/SIRIUS -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DGSL_CBLAS_LIBRARY=/usr/local/lib/libgsl.a -DGSL_CBLAS_LIBRARY_DEBUG=/usr/local/lib/libgslcblas.a -DGSL_LIBRARY=/usr/local/lib/libgsl.a -DGSL_LIBRARY_DEBUG=/usr/local/lib/libgsl.a -DUSE_ELPA=ON -DELPA_INCLUDE_DIR=/usr/local/include/elpa-2019.11.001/elpa -DELPA_LIBRARIES="/usr/local/lib/libelpa.a;/usr/local/lib/libscalapack.a;/usr/local/lib/libopenblas.a" -DUSE_VDWXC=ON -DLIBVDWXC_LIBRARIES="/usr/local/lib/libvdwxc.a;/usr/local/lib/libfftw3.a"
make -j 24
make install

==== SIRIUS 6.3.2 ====
wget https://www.cp2k.org/static/downloads/SIRIUS-6.3.2.tar.gz
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/share/apps/SIRIUS -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DUSE_SCALAPACK=ON -DSCALAPACK_LIBRARIES=/usr/local/lib/libscalapack.a -DBLAS_openblas_LIBRARY=/usr/local/lib/libopenblas.a -DLAPACK_openblas_LIBRARY=/usr/local/lib/libopenblas.a -DGSL_CBLAS_LIBRARY=/usr/local/lib/libgsl.a -DGSL_CBLAS_LIBRARY_DEBUG=/usr/local/lib/libgslcblas.a -DGSL_LIBRARY=/usr/local/lib/libgsl.a -DGSL_LIBRARY_DEBUG=/usr/local/lib/libgsl.a
make -j 24
make install -j 24
cp src/mod_files/sirius.mod /share/apps/SIRIUS/include/

==== Plumed ====
Library that enables various enhanced sampling methods.
tar -zxvf plumed-2.6.0.tgz
./configure --prefix=/share/apps/plumed/plumed-2.6.0 --enable-shared=no

change in Makefile.conf
DYNAMIC_LIBS= -lstdc++ -lfftw3 -lgsl -lgslcblas -lz -ldl -llapack -lblas -fopenmp
to
DYNAMIC_LIBS= -lstdc++ /usr/local/lib/libfftw3.a /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a -lz -ldl /usr/local/lib/libopenblas_omp.a -fopenmp -lgfortran

make -j 24
make install

==== QUIP ====
<blockquote style="background-color: orange; border: solid thin grey;">
Do not build using parallel-make
</blockquote>
QUantum mechanics and Interatomic Potentials allows for a wider range of interaction potentials.

wget https://www.cp2k.org/static/downloads/QUIP-cc83ceea5776c40fcb5ab224a25ab04d62175449.zip
export QUIP_ARCH=linux_x86_64_gfortran_openmpi

make config

Please enter the linking options for LAPACK and BLAS libraries:
fill in /usr/local/lib/libopenblas.a
Do you want to compile with CP2K support? y 
Do you want to compile with VASP support? y 
Do you want to compile with Tight Binding (TB) support? y 
Please enter directories where METIS libraries are kept:
fill in /share/apps/METIS/lib/

make libquip
mkdir -p /share/apps/QUIP/QUIP-2015
make PREFIX=/share/apps/QUIP/QUIP-2015 QUIP_INSTALLDIR=/share/apps/QUIP/QUIP-2015 install
mkdir /share/apps/QUIP/QUIP-2015/include/
cp build/linux_x86_64_gfortran_openmpi/quip_unified_wrapper_module.mod /share/apps/QUIP/QUIP-2015/include/
mkdir /share/apps/QUIP/QUIP-2015/lib/
cp build/linux_x86_64_gfortran_openmpi/*.a /share/apps/QUIP/QUIP-2015/lib
cp src/FoX-4.0.3/objs.linux_x86_64_gfortran_openmpi/lib/libFoX_*.a /share/apps/QUIP/QUIP-2015/lib

==== CP2K ====

<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>

<blockquote style="background-color: lightblue; border: solid thin grey;">
CC = /usr/lib64/openmpi4-gcc8/bin/mpicc 
FC = /usr/lib64/openmpi4-gcc8/bin/mpifort 
LD = /usr/lib64/openmpi4-gcc8/bin/mpifort 
AR = ar -r 
 
CFLAGS = -O2 -g -march=native -mno-avx512f -I/usr/local/include/ -L/usr/local/include/ 
 
DFLAGS = -D__MPI_VERSION=4 -D__parallel -D__SCALAPACK 
DFLAGS += -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB 
 
FCFLAGS = $(CFLAGS) $(DFLAGS) 
FCFLAGS += -ffree-form -ffree-line-length-none 
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 
FCFLAGS += -I/usr/local/include -I/share/apps/QUIP/QUIP-2015/include/ -I/share/apps/METIS/include/ -I/share/apps/ParMETIS/include -I/share/apps/plumed/plumed-2.6.0/include/ -I/share/apps/SIRIUS/include/ 
 
LDFLAGS = $(FCFLAGS) 
 
LIBS = /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a 
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a 
LIBS += /usr/local/lib/libint2.a 
LIBS += /usr/local/lib/libfftw3.a 
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a 
LIBS += /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas.a 
LIBS += -lz -lsymspg -ldl -lpthread -lstdc++ -lgomp -lmpi_mpifh -lmpi_cxx -lmpi 
 
FYPPFLAGS = -n --line-marker-format=gfortran5
</blockquote>

<blockquote style="background-color: lightgreen; border: solid thin grey;">
--------------------------------- Summary -------------------------------- 
Number of FAILED tests 0 
Number of WRONG tests 0 
Number of CORRECT tests 3261 
Number of NEW tests 8 
Total number of tests 3269 
GREPME 0 0 3261 8 3269 X 
 
Summary: correct: 3261 / 3269; new: 8; 38min 
Status: OK
</blockquote>

To solve SIRIUS warnings in the top of the output, use the latest version of SIRIUS and modify the following cp2k source files:
cd cp2k-7.1
cd src
wget https://raw.githubusercontent.com/cp2k/cp2k/b1fc8cddc7ca9b30bf6de29e87ac9e3f14c60136/src/sirius_interface.F
wget https://raw.githubusercontent.com/cp2k/cp2k/b1fc8cddc7ca9b30bf6de29e87ac9e3f14c60136/src/input_cp2k_pwdft.F

<blockquote style="background-color: lightblue; border: solid thin grey;">
# Tested with: GFortran 8.3.1, OPENMPICH 4.0.3, OpenBLAS 0.3.0, ScaLAPACK 2.1.0, FFTW 3.3.8, Libint 2.6.0, Libxc 4.3.4, libxsmm 1.15, 
# ELPA 2019.11.001, PLUMED 2.6.0, SPGLIB 1.12.2, QUIP-2015, ParMETIS-4.0.3, Pexsi-1.2.0, SIRIUS 6.5.3, SpFFT 0.9.9, libvdw 0.4.0 
# Author: David Dubbeldam (d.dubbeldam@uva.nl, University of Amsterdam, May 2020) 
 
CC = /usr/lib64/openmpi4-gcc8/bin/mpicc 
FC = /usr/lib64/openmpi4-gcc8/bin/mpifort 
LD = /usr/lib64/openmpi4-gcc8/bin/mpifort 
AR = ar -r 
 
CFLAGS = -O3 -g -mtune=native -mno-avx512f -I/usr/local/include/ -L/usr/local/include/ 
 
DFLAGS = -D__MPI_VERSION=4 -D__parallel -D__SCALAPACK 
DFLAGS += -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB 
DFLAGS += -D__SIRIUS -D__PLUMED2 -D__QUIP -D__LIBPEXSI -D__ELPA 
 
FCFLAGS = $(CFLAGS) $(DFLAGS) 
FCFLAGS += -ffree-form -ffree-line-length-none 
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 
FCFLAGS += -I/usr/local/include -I/share/apps/QUIP/QUIP-2015/include/ -I/share/apps/METIS/include/ -I/share/apps/ParMETIS/include 
FCFLAGS += -I/share/apps/plumed/plumed-2.6.0/include/ -I/share/apps/SIRIUS/include/sirius 
FCFLAGS += -I/usr/local/include/elpa-2019.11.001/elpa -I/usr/local/include/elpa-2019.11.001/modules 
 
LDFLAGS = $(FCFLAGS) 
 
LIBS = $(PLUMED_DEPENDENCIES) /share/apps/plumed/plumed-2.6.0/lib/libplumed.a 
LIBS += /usr/local/lib/libelpa.a 
LIBS += /usr/local/lib64/libpexsi.a 
LIBS += /share/apps/SIRIUS/lib64/libsirius.a 
LIBS += /usr/local/lib/libspfft.a 
LIBS += /usr/local/lib/libvdwxc.a 
LIBS += /usr/local/lib64/libsuperlu_dist.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libquip_core.a /share/apps/QUIP/QUIP-2015/lib/libatoms.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_sax.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_common.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_utils.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_fsys.a 
LIBS += /share/apps/ParMETIS/lib/libparmetis.a /share/apps/METIS/lib/libmetis.a 
LIBS += /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a 
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a 
LIBS += /usr/local/lib/libint2.a 
LIBS += /usr/local/lib/libfftw3.a 
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a 
LIBS += /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas.a 
LIBS += -lnetcdf -lhdf5_hl -lhdf5 -lz -lsymspg -ldl -lpthread -lstdc++ -lgomp -lmpi_mpifh -lmpi_cxx -lmpi 
 
FYPPFLAGS = -n --line-marker-format=gfortran5
</blockquote>

All tests are fine, but the regression-test hangs on one job, after killing it the test results are
<blockquote style="background-color: orange; border: solid thin grey;">
Number of FAILED tests 1 
Number of WRONG tests 0 
Number of CORRECT tests 3285 
Number of NEW tests 0 
Total number of tests 3286 
GREPME 1 0 3285 0 3286 X 
 
Summary: correct: 3285 / 3286; failed: 1; 95min 
Status: FAILED
</blockquote>

CP2K compiling with GFortran

2020-05-25T08:45:20Z

David Dubbeldam:

Compiling

== Caveats ==

# the gcc version 4.8.5 mostly works, but fails for the plumed-part in CP2K (plumed itself compiles fine)
# gcc version 9.1.1 fails (compiles but lots of CP2K unit tests fail, even with ''-O2 -g -mtune=generic'')
# gcc version 8.3.1 works, but sometimes optimization needs to be reduced (e.g. gsl).

== Compiling subpackages ==

The following assumes that CP2K will be build from static libraries installed in /usr/local using the ''devtoolset-8'' on ''rocks'' (centos 7.4).

=== Serial ===

==== preparation ====

scl enable devtoolset-8 bash
export CC=/opt/rh/devtoolset-8/root/usr/bin/gcc
export CXX=/opt/rh/devtoolset-8/root/usr/bin/g++
export F77=/opt/rh/devtoolset-8/root/usr/bin/gfortran
export FC=/opt/rh/devtoolset-8/root/usr/bin/gfortran

==== Blas and Lapack ====
wget https://github.com/Reference-LAPACK/lapack/archive/v3.9.0.tar.gz
mv v3.9.0.tar.gz lapack-3.9.0.tar.gz
tar -zxvf lapack-3.9.0.tar.gz
cd lapack-3.9.0
mkdir build
cd build
cmake .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_Fortran_COMPILER=gfortran -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=ON -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f"
make -j 16
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
Result: 100% tests passed, 0 tests failed out of 103
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib64/libblas.a 
/usr/local/lib64/liblapack.a 
/usr/local/lib64/libtmglib.a
</blockquote>

==== OpenBLAS ====
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
wget http://github.com/xianyi/OpenBLAS/archive/v0.3.9.tar.gz
mv v0.3.9.tar.gz OpenBLAS-0.3.9.tar.gz
tar -zxvf OpenBLAS-0.3.9.tar.gz
cd OpenBLAS-0.3.9
make CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" USE_THREAD=0 USE_OPENMP=0 NO_SHARED=1 PREFIX=/usr/local NO_AVX512=1
make tests
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests passed
</blockquote>
sudo make PREFIX=/usr/local NO_SHARED=1 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libopenblas.a
</blockquote>

==== fftw ====

tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
./configure CC=gcc CXX=g++x F77=gfortran FC=gfortran FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --disable-shared --enable-static
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
FFTW transforms passed basic tests! 
</blockquote>
sudo make install

The serial version is created
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libfftw3.a 
</blockquote>

==== Gsl ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O1"
</blockquote>
wget http://gnu.askapache.com/gsl/gsl-2.6.tar.gz
tar -zxvf gsl-2.6.tar.gz
./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="'''-O1''' -march=native -mno-avx512f" CFLAGS="'''-O1''' -march=native -mno-avx512f" CXXFLAGS="'''-O1''' -march=native -mno-avx512f" --enable-shared=no
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
============================================================================ 
Testsuite summary for gsl 2.6 
============================================================================ 
all checks passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libgslcblas.a 
/usr/local/lib/libgsl.a
</blockquote>

==== Libint2 ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-4.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-5.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-6.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-7.tgz
tar -zxvf libint-v2.6.0-cp2k-lmax-5.tgz
cd libint-v2.6.0-cp2k-lmax-5
./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="'''-O2''' -march=native -mno-avx512f" CFLAGS="'''-O2''' -march=native -mno-avx512f" CXXFLAGS="'''-O2''' -march=native -mno-avx512f" --enable-shared=no --enable-fortran --with-cxx-optflags="'''-O2''' -march=native -mno-avx512f"
make -j 24
make -j 24 check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests ok
</blockquote>
sudo make install
sudo make install_fortran

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libint2
</blockquote>

==== Libxsmm ====
A library for improved performance for matrix multiplication and deep learning primitives
wget https://www.cp2k.org/static/downloads/libxsmm-1.15.tar.gz
tar -zxvf libxsmm-1.15.tar.gz
make PREFIX=/usr/local FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" STATIC=1 NO_SHARED=1 MALLOC=0 -j 24
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 16 test okay
</blockquote>
make PREFIX=/usr/local STATIC=1 NO_SHARED=1 install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxsmm.a 
/usr/local/lib/libxsmmext.a 
/usr/local/lib/libxsmmf.a 
/usr/local/lib/libxsmmgen.a 
/usr/local/lib/libxsmmnoblas.a
</blockquote>

==== libvdwxc ====
Libvdwxc is a general library for evaluating energy and potential for exchange-correlation (XC) functionals from the vdW-DF.
wget https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz
tar -zxvf libvdwxc-0.4.0.tar.gz
./configure CC=gcc FC=gfortran FCFLAGS="-O3 -march=native -mno-avx512f" FFTW3_INCLUDES="-I/usr/local/include/" FFTW3_LIBS="/usr/local/lib/libfftw3.a" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes
make -j 24
make check
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libvdwxcfort.a 
/usr/local/lib/libvdwxc.a
</blockquote>

==== Libxc ====
wget https://www.cp2k.org/static/downloads/libxc-4.3.4.tar.gz
tar -zxvf libxc-4.3.4.tar.gz
cd libxc-4.3.4
./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" --enable-shared=no --enable-static=yes --enable-fortran
make -j 24
make check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PASS: xc-run_testsuite 
============================================================================ 
Testsuite summary for libxc 4.3.4 
============================================================================ 
# TOTAL: 1 
# PASS: 1 
</blockquote>
sudo make install
sudo cp src/*.mod /usr/local/include/
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxc.a 
/usr/local/lib/libxcf03.a 
/usr/local/lib/libxcf90.a
</blockquote>

==== Spglib ====
A library for finding and handling crystal symmetries
wget https://github.com/spglib/spglib/archive/v1.11.2.1.tar.gz
mv v1.11.2.1.tar.gz spglib-v1.11.2.1.tar.gz
tar -zxvf spglib-v1.11.2.1.tar.gz
cd spglib-1.11.2.1
mkdir build
cd build
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libsymspg.a
</blockquote>

Rocks/Centos/RH 7 provides precompiled packages
wget https://download-ib01.fedoraproject.org/pub/epel/7/x86_64/Packages/s/spglib-1.11.1-2.el7.x86_64.rpm
wget https://download-ib01.fedoraproject.org/pub/epel/7/x86_64/Packages/s/spglib-devel-1.11.1-2.el7.x86_64.rpm
sudo rpm -ivh spglib-1.11.1-2.el7.x86_64.rpm spglib-devel-1.11.1-2.el7.x86_64.rpm

==== CP2K ====

<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>

<blockquote style="background-color: lightblue; border: solid thin grey;">
CC = gcc 
FC = gfortran 
LD = gfortran 
AR = ar -r 
 
CFLAGS = -O3 -mtune=native -mno-avx512f -I/usr/local/include -L/usr/local/include 
 
DFLAGS = -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB 
 
FCFLAGS = $(CFLAGS) $(DFLAGS) 
FCFLAGS += -ffree-form -ffree-line-length-none 
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 
FCFLAGS += -I/usr/local/include 
 
LDFLAGS = $(FCFLAGS) 
 
LIBS = /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a 
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a 
LIBS += /usr/local/lib/libint2.a 
LIBS += /usr/local/lib/libfftw3.a 
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a 
LIBS += /usr/local/lib/libopenblas.a 
LIBS += -lz -lsymspg -ldl -lpthread -lstdc++ 
 
FYPPFLAGS = -n --line-marker-format=gfortran5
</blockquote>

make ARCH=local VERSION=sopt test
<blockquote style="background-color: lightgreen; border: solid thin grey;">
--------------------------------- Summary -------------------------------- 
Number of FAILED tests 0 
Number of WRONG tests 0 
Number of CORRECT tests 3201 
Number of NEW tests 3 
Total number of tests 3204 
GREPME 0 0 3201 3 3204 X 
 
Summary: correct: 3201 / 3204; new: 3; 27min 
Status: OK
</blockquote>

=== OpenMP ===

==== preparation ====

scl enable devtoolset-8 bash
export CC=/opt/rh/devtoolset-8/root/usr/bin/gcc
export CXX=/opt/rh/devtoolset-8/root/usr/bin/g++
export F77=/opt/rh/devtoolset-8/root/usr/bin/gfortran
export FC=/opt/rh/devtoolset-8/root/usr/bin/gfortran

==== OpenBLAS ====
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
wget http://github.com/xianyi/OpenBLAS/archive/v0.3.9.tar.gz
mv v0.3.9.tar.gz OpenBLAS-0.3.9.tar.gz
tar -zxvf OpenBLAS-0.3.9.tar.gz
cd OpenBLAS-0.3.9
make CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" USE_THREAD=1 USE_OPENMP=1 NUM_THREADS=64 LIBNAMESUFFIX=omp NO_SHARED=1 PREFIX=/usr/local NO_AVX512=1
make tests
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests passed
</blockquote>
sudo make PREFIX=/usr/local LIBNAMESUFFIX=omp NO_SHARED=1 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libopenblas_omp.a
</blockquote>

==== fftw ====

tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
./configure CC=gcc CXX=g++x F77=gfortran FC=gfortran FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-openmp --disable-shared --enable-static --enable-threads
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
FFTW transforms passed basic tests!
FFTW threaded transforms passed basic tests!
</blockquote>
sudo make install

The serial version is created
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libfftw3_omp.a 
/usr/local/lib/libfftw3_threads.a
</blockquote>

==== Elpa ====
ELPA replaces the ScaLapack SYEVD to improve the performance of Eigen-vector/value problems.
wget http://elpa.mpcdf.mpg.de/html/Releases/2019.11.001/elpa-2019.11.001.tar.gz
tar -zxvf elpa-2019.11.001.tar.gz
cd elpa-2019.11.001
./configure FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CC=/usr/lib64/openmpi4-gcc8/bin/mpicc CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes --enable-openmp=yes --disable-avx512
''hack'': change ''LIBS'' in Makefile: ''LIBS = /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas_omp.a''
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
some skipped, all others passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/include/elpa_openmp-2019.11.001/modules/elpa_constants.mod 
/usr/local/include/elpa_openmp-2019.11.001/modules/elpa_api.mod 
/usr/local/include/elpa_openmp-2019.11.001/modules/elpa.mod 
/usr/local/lib/libelpa_openmp.a
</blockquote>

=== MPI ===

==== preparation ====

scl enable devtoolset-8 bash
module load mpi/openmpi4-x86_64-gcc8
export CC=/usr/lib64/openmpi4-gcc8/bin/mpicc
export CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx
export F77=/usr/lib64/openmpi4-gcc8/bin/mpif77
export FC=/usr/lib64/openmpi4-gcc8/bin/mpifort

Allow ''infiniband'' and ''vader'' to run
export OMPI_MCA_btl_openib_allow_ib=1
export OMPI_MCA_btl_vader_single_copy_mechanism=none

<blockquote style="background-color: orange; border: solid thin grey;">
Note that the used MPI installation must match the used Fortran compiler. If not, then MPI needs to be recompiled using the same compiler.
</blockquote>

==== Blas and Lapack ====
Lapack is needed for SIRIUS
wget https://github.com/Reference-LAPACK/lapack/archive/v3.9.0.tar.gz
mv v3.9.0.tar.gz lapack-3.9.0.tar.gz
tar -zxvf lapack-3.9.0.tar.gz
cd lapack-3.9.0
mkdir build
cd build
cmake .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_Fortran_COMPILER=gfortran -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=ON -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f"
make -j 16
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
Result: 100% tests passed, 0 tests failed out of 103
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib64/libblas.a 
/usr/local/lib64/liblapack.a 
/usr/local/lib64/libtmglib.a
</blockquote>

==== OpenBLAS ====
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
wget http://github.com/xianyi/OpenBLAS/archive/v0.3.9.tar.gz
mv v0.3.9.tar.gz OpenBLAS-0.3.9.tar.gz
tar -zxvf OpenBLAS-0.3.9.tar.gz
cd OpenBLAS-0.3.9
make CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" USE_THREAD=0 USE_OPENMP=0 NO_SHARED=1 PREFIX=/usr/local NO_AVX512=1
make tests
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests passed
</blockquote>
sudo make PREFIX=/usr/local NO_SHARED=1 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libopenblas.a
</blockquote>

==== Scalapack ====
wget https://www.cp2k.org/static/downloads/scalapack-2.1.0.tgz
tar -zxvf scalapack-2.1.0.tgz
scalapack-2.1.0
mkdir build
cd build
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f" -DCMAKE_C_FLAGS="-O3 -march=native -mno-avx512f" -DCMAKE_BUILD_TYPE=Release -DMPI_BASE_DIR=/usr/lib64/openmpi4-gcc9/lib -DMPI_INCLUDE_PATH=/usr/include/openmpi4-x86_64-gcc8 -DMPIEXEC=/usr/lib64/openmpi4-gcc8/bin/mpiexec -DBLAS_LIBRARIES=/usr/local/lib/libopenblas.a -DLAPACK_LIBRARIES=/usr/local/lib/libopenblas.a -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=ON
make -j 16
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
100% tests passed, 0 tests failed out of 96
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/linscalapack.a
</blockquote>

==== COSMA ====
Distributed Communication-Optimal Matrix-Matrix Multiplication Algorithm. COSMA is a replacement of the ''pdgemm'' routine included in scalapack.
git clone --recursive https://github.com/eth-cscs/COSMA cosma
cd cosma
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_INSTALL_INCLUDEDIR=/usr/local/include -DCMAKE_BUILD_TYPE=Release -DCOSMA_BLAS=OPENBLAS -DCOSMA_SCALAPACK=CUSTOM -DBUILD_SHARED_LIBS=OFF -DSCALAPACK_LIBRARIES="/usr/local/lib/libscalapack.a;/usr/local/lib/libopenblas.a;/opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libgfortran.a;/opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libquadmath.a" -DOPENBLAS_LIBRARIES="/usr/local/lib/libopenblas.a;/opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libgfortran.a"
make test

<blockquote style="background-color: red; border: solid thin grey;">
20% tests passed, 4 tests failed out of 5 
 
Total Test time (real) = 7.99 sec 
 
The following tests FAILED: 
2 - test.multiply_using_layout (Failed) 
3 - test.multiply (Failed) 
4 - test.scalar_matmul (Failed) 
5 - test.pdgemm (Failed) 
Errors while running CTest 
</blockquote>

Place the library in front of the scalapack library during linking time.

==== fftw ====

tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
module load mpi/openmpi4-x86_64-gcc8
export OMPI_MCA_btl_openib_allow_ib=1
export OMPI_MCA_btl_vader_single_copy_mechanism=none
./configure CC=/usr/lib64/openmpi4-gcc8/bin/mpicc CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx F77=/usr/lib64/openmpi4-gcc8/bin/mpifort FC=/usr/lib64/openmpi4-gcc8/bin/mpifort FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-openmp --enable-mpi --disable-shared --enable-static --enable-threads
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
FFTW transforms passed basic tests! 
FFTW threaded transforms passed basic tests! 
MPI FFTW transforms passed 10 tests, 1 CPU 
MPI FFTW transforms passed 10 tests, 2 CPUs 
MPI FFTW transforms passed 10 tests, 3 CPUs 
MPI FFTW transforms passed 10 tests, 4 CPUs 
MPI FFTW threaded transforms passed 10 tests!
</blockquote>
sudo make install

The serial, mpi, threaded, and openmp versions are created
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libfftw3.a 
/usr/local/lib/libftw3_mpi.a 
/usr/local/lib/libfftw3_omp.a 
/usr/local/lib/libfftw3_threads.a
</blockquote>

==== Gsl ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O1"
</blockquote>
wget http://gnu.askapache.com/gsl/gsl-2.6.tar.gz
tar -zxvf gsl-2.6.tar.gz
./configure --prefix=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="'''-O1''' -march=native -mno-avx512f" CFLAGS="'''-O1''' -march=native -mno-avx512f" CXXFLAGS="'''-O1''' -march=native -mno-avx512f" --enable-shared=no
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
============================================================================ 
Testsuite summary for gsl 2.6 
============================================================================ 
all checks passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libgslcblas.a 
/usr/local/lib/libgsl.a
</blockquote>

==== Libint2 ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-4.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-5.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-6.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-7.tgz
tar -zxvf libint-v2.6.0-cp2k-lmax-5.tgz
cd libint-v2.6.0-cp2k-lmax-5
./configure --prefix=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="'''-O2''' -march=native -mno-avx512f" CFLAGS="'''-O2''' -march=native -mno-avx512f" CXXFLAGS="'''-O2''' -march=native -mno-avx512f" --enable-shared=no --enable-fortran --with-cxx-optflags="'''-O2''' -march=native -mno-avx512f"
make -j 24
make -j 24 check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests ok
</blockquote>
sudo make install
sudo make install_fortran

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libint2
</blockquote>

==== Libxsmm ====
A library for improved performance for matrix multiplication and deep learning primitives
wget https://www.cp2k.org/static/downloads/libxsmm-1.15.tar.gz
tar -zxvf libxsmm-1.15.tar.gz
make PREFIX=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" STATIC=1 NO_SHARED=1 MALLOC=0 -j 24
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 16 test okay
</blockquote>
make PREFIX=/usr/local STATIC=1 NO_SHARED=1 install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxsmm.a 
/usr/local/lib/libxsmmext.a 
/usr/local/lib/libxsmmf.a 
/usr/local/lib/libxsmmgen.a 
/usr/local/lib/libxsmmnoblas.a
</blockquote>

==== Libxc ====
wget https://www.cp2k.org/static/downloads/libxc-4.3.4.tar.gz
tar -zxvf libxc-4.3.4.tar.gz
cd libxc-4.3.4
./configure --prefix=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" --enable-shared=no --enable-static=yes --enable-fortran
make -j 24
make check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PASS: xc-run_testsuite 
============================================================================ 
Testsuite summary for libxc 4.3.4 
============================================================================ 
# TOTAL: 1 
# PASS: 1 
</blockquote>
sudo make install
sudo cp src/*.mod /usr/local/include/
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxc.a 
/usr/local/lib/libxcf03.a 
/usr/local/lib/libxcf90.a
</blockquote>

==== libvdwxc ====
Libvdwxc is a general library for evaluating energy and potential for exchange-correlation (XC) functionals from the vdW-DF.
wget https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz
tar -zxvf libvdwxc-0.4.0.tar.gz
./configure CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort FCFLAGS="-O3 -march=native -mno-avx512f" FFTW3_INCLUDES="-I/usr/local/include/" FFTW3_LIBS="/usr/local/lib/libfftw3_mpi.a /usr/local/lib/libfftw3.a" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes
make -j 24
make check
sudo make install

==== METIS ====
tar -zxvf parmetis-4.0.3.tar.gz
cd parmetis-4.0.3
cd metis
make config prefix=/share/apps/METIS CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f"
make -j 24
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/share/apps/METIS/lib/libmetis.a
</blockquote>

==== ParMETIS ====
tar -zxvf parmetis-4.0.3.tar.gz
cd parmetis-4.0.3
make config prefix=/share/apps/ParMETIS CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f"
make -j 24
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/share/apps/ParMETIS/lib/libparmetis.a
</blockquote>

==== Superlu-6.1.1 ====
wget https://github.com/xiaoyeli/superlu_dist/archive/v6.1.1.tar.gz
mv v6.1.1.tar.gz superlu_dist_6.1.1.tar.gz
tar -zxvf superlu_dist_6.1.1.tar.gz
mkdir build1
cd build1
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DTPL_PARMETIS_LIBRARIES="-L/share/apps/METIS/lib -L/share/apps/ParMETIS/lib /share/apps/ParMETIS/lib/libparmetis.a /share/apps/METIS/lib/libmetis.a -pthread -Wl,-rpath -Wl,/usr/lib64/openmpi4-gcc8/lib -Wl,--enable-new-dtags -L/usr/lib64/openmpi4-gcc8/lib -lmpi_mpifh -lmpi_cxx -lmpi" -DTPL_PARMETIS_INCLUDE_DIRS=/share/apps/ParMETIS/include -DBUILD_STATIC_LIBS=OFF -DCMAKE_C_FLAGS="-std=c99 -O3 -march=native -mno-avx512f" -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f" -DTPL_LAPACK_LIBRARIES=/usr/local/lib/libscalapack.a -DTPL_BLAS_LIBRARIES=/usr/local/lib/libopenblas.a
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 24 tests passed
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libsuperlu_dist.a
</blockquote>

==== Superlu-5.1.2 ====
wget http://crd-legacy.lbl.gov/~xiaoye/SuperLU/superlu_dist_5.1.2.tar.gz
tar -zxvf superlu_dist_5.1.2.tar.gz
mkdir build
cd build
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DTPL_PARMETIS_LIBRARIES="-L/share/apps/METIS/lib -L/share/apps/ParMETIS/lib /share/apps/ParMETIS/lib/libparmetis.a /share/apps/METIS/lib/libmetis.a -pthread -Wl,-rpath -Wl,/usr/lib64/openmpi4-gcc8/lib -Wl,--enable-new-dtags -L/usr/lib64/openmpi4-gcc8/lib -lmpi_mpifh -lmpi_cxx -lmpi" -DTPL_PARMETIS_INCLUDE_DIRS=/share/apps/ParMETIS/include -DCMAKE_C_FLAGS="-std=c99 -O3 -march=native -mno-avx512f" -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f" -DTPL_BLAS_LIBRARIES=/usr/local/lib/libopenblas_omp.a
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
Running tests... 
Test project /usr/local/src/SuperLU_DIST_5.1.2/build 
Start 1: pddrive 
1/2 Test #1: pddrive .......................... Passed 79.70 sec 
Start 2: pddrive1 
2/2 Test #2: pddrive1 ......................... Passed 78.40 sec 
 
100% tests passed, 0 tests failed out of 2 
 
Total Test time (real) = 158.10 sec
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libsuperlu_dist.a
</blockquote>

==== Elpa ====
ELPA replaces the ScaLapack SYEVD to improve the performance of Eigen-vector/value problems.
wget http://elpa.mpcdf.mpg.de/html/Releases/2019.11.001/elpa-2019.11.001.tar.gz
tar -zxvf elpa-2019.11.001.tar.gz
cd elpa-2019.11.001
./configure FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CC=/usr/lib64/openmpi4-gcc8/bin/mpicc CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes --enable-openmp=no --disable-avx512
''hack'': change ''LIBS'' in Makefile: ''LIBS = /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas.a''
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
some skipped, all others passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/include/elpa-2019.11.001/modules/elpa_constants.mod 
/usr/local/include/elpa-2019.11.001/modules/elpa_api.mod 
/usr/local/include/elpa-2019.11.001/modules/elpa.mod 
/usr/local/lib/libelpa.a
</blockquote>

==== Pexsi 1.2 ====
The source code must be edited for use with openmpi-4.
<blockquote style="background-color: orange; border: solid thin grey;">
MPI_Address → MPI_Get_address 
MPI_Type_hindexed → MPI_Type_create_hindexed 
MPI_Type_struct → MPI_Type_create_struct 
MPI_Errhandler_set→ remove lines
</blockquote>
The Pole EXpansion and Selected Inversion (PEXSI) method requires the PEXSI library and two dependencies (ParMETIS and SuperLU_DIST).
wget https://www.cp2k.org/static/downloads/pexsi_v1.2.0.tar.gz
tar -zxvf pexsi_v1.2.0.tar.gz
mkdir build
cd build
cmake3 .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DMETIS_LIBRARIES=/share/apps/METIS/lib/libmetis.a -DPARMETIS_LIBRARIES=/share/apps/ParMETIS/lib/libparmetis.a -Dlinalg_BLAS_LIBRARIES=/usr/local/lib/libopenblas.a -Dlinalg_LAPACK_LIBRARIES=/usr/local/lib/libscalapack.a -DCMAKE_CXX_FLAGS="-O3 -march=native -mno-avx512f" -DCMAKE_C_FLAGS="-std=c99 -O2 -march=native -mno-avx512f" -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f"

edit ''cmake/modules/FindLinAlg.cmake'' uncomment line 373 and 375.

make -j 24
sudo make install
sudo make finstall

==== Pexsi 0.10.2 ====
cp config/make.inc.linux.gnu ./make.inc
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PAR_ND_LIBRARY = parmetis 
SEQ_ND_LIBRARY = metis 
 
CC = /usr/lib64/openmpi4-gcc8/bin/mpicc 
CXX = /usr/lib64/openmpi4-gcc8/bin/mpicxx 
FC = /usr/lib64/openmpi4-gcc8/bin/mpifort 
LOADER = /usr/lib64/openmpi4-gcc8/bin/mpicxx 
 
DSUPERLU_DIR = /usr/local 
METIS_DIR = /share/apps/METIS 
PARMETIS_DIR = /share/apps/ParMETIS 
 
DSUPERLU_INCLUDE = -I/usr/local/include 
 
GFORTRAN_LIB = /opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libgfortran.a 
LAPACK_LIB = /usr/local/lib/libscalapack.a 
BLAS_LIB = /usr/local/lib/libopenblas.a
</blockquote>

The source code must be edited for use with openmpi-4.
<blockquote style="background-color: orange; border: solid thin grey;">
MPI_Address → MPI_Get_address 
MPI_Type_hindexed → MPI_Type_create_hindexed 
MPI_Type_struct → MPI_Type_create_struct 
</blockquote>

make
make install
sudo cp /usr/local/src/pexsi_v0.10.2/build/lib/libpexsi_linux_v0.10.2.a /usr/local/lib
sudo cp /usr/local/src/pexsi_v0.10.2/build/include/* /usr/local/include/

==== SpFFT ====
Needed in SIRIUS.
wget https://github.com/eth-cscs/SpFFT/archive/v0.9.9.tar.gz
mv v0.9.9.tar.gz SpFFT-0.9.9.tar.gz
tar -zxvf SpFFT-0.9.9.tar.gz
cd SpFFT-0.9.9
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DCMAKE_INSTALL_RPATH_USE_LINK_PATH=TRUE -DSPFFT_OMP=ON -DSPFFT_MPI=ON -DSPFFT_INSTALL=ON -DSPFFT_STATIC=ON
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libspfft.a
</blockquote>

==== SIRIUS 6.5.3 ====
SIRIUS is a domain specific library for electronic structure calculations.
wget https://github.com/electronic-structure/SIRIUS/archive/v6.5.3.tar.gz
mv v6.5.3.tar.gz SIRIUS-v6.5.3.tar.gz
tar -zxvf SIRIUS-v6.5.3.tar.gz
cd SIRIUS-6.5.3
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/share/apps/SIRIUS -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DGSL_CBLAS_LIBRARY=/usr/local/lib/libgsl.a -DGSL_CBLAS_LIBRARY_DEBUG=/usr/local/lib/libgslcblas.a -DGSL_LIBRARY=/usr/local/lib/libgsl.a -DGSL_LIBRARY_DEBUG=/usr/local/lib/libgsl.a -DUSE_ELPA=ON -DELPA_INCLUDE_DIR=/usr/local/include/elpa-2019.11.001/elpa -DELPA_LIBRARIES="/usr/local/lib/libelpa.a;/usr/local/lib/libscalapack.a;/usr/local/lib/libopenblas.a" -DUSE_VDWXC=ON -DLIBVDWXC_LIBRARIES="/usr/local/lib/libvdwxc.a;/usr/local/lib/libfftw3.a"
make -j 24
make install

==== SIRIUS 6.3.2 ====
wget https://www.cp2k.org/static/downloads/SIRIUS-6.3.2.tar.gz
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/share/apps/SIRIUS -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DUSE_SCALAPACK=ON -DSCALAPACK_LIBRARIES=/usr/local/lib/libscalapack.a -DBLAS_openblas_LIBRARY=/usr/local/lib/libopenblas.a -DLAPACK_openblas_LIBRARY=/usr/local/lib/libopenblas.a -DGSL_CBLAS_LIBRARY=/usr/local/lib/libgsl.a -DGSL_CBLAS_LIBRARY_DEBUG=/usr/local/lib/libgslcblas.a -DGSL_LIBRARY=/usr/local/lib/libgsl.a -DGSL_LIBRARY_DEBUG=/usr/local/lib/libgsl.a
make -j 24
make install -j 24
cp src/mod_files/sirius.mod /share/apps/SIRIUS/include/

==== Plumed ====
Library that enables various enhanced sampling methods.
tar -zxvf plumed-2.6.0.tgz
./configure --prefix=/share/apps/plumed/plumed-2.6.0 --enable-shared=no

change in Makefile.conf
DYNAMIC_LIBS= -lstdc++ -lfftw3 -lgsl -lgslcblas -lz -ldl -llapack -lblas -fopenmp
to
DYNAMIC_LIBS= -lstdc++ /usr/local/lib/libfftw3.a /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a -lz -ldl /usr/local/lib/libopenblas_omp.a -fopenmp -lgfortran

make -j 24
make install

==== QUIP ====
<blockquote style="background-color: orange; border: solid thin grey;">
Do not build using parallel-make
</blockquote>
QUantum mechanics and Interatomic Potentials allows for a wider range of interaction potentials.

wget https://www.cp2k.org/static/downloads/QUIP-cc83ceea5776c40fcb5ab224a25ab04d62175449.zip
export QUIP_ARCH=linux_x86_64_gfortran_openmpi

make config

Please enter the linking options for LAPACK and BLAS libraries:
fill in /usr/local/lib/libopenblas.a
Do you want to compile with CP2K support? y 
Do you want to compile with VASP support? y 
Do you want to compile with Tight Binding (TB) support? y 
Please enter directories where METIS libraries are kept:
fill in /share/apps/METIS/lib/

make libquip
mkdir -p /share/apps/QUIP/QUIP-2015
make PREFIX=/share/apps/QUIP/QUIP-2015 QUIP_INSTALLDIR=/share/apps/QUIP/QUIP-2015 install
mkdir /share/apps/QUIP/QUIP-2015/include/
cp build/linux_x86_64_gfortran_openmpi/quip_unified_wrapper_module.mod /share/apps/QUIP/QUIP-2015/include/
mkdir /share/apps/QUIP/QUIP-2015/lib/
cp build/linux_x86_64_gfortran_openmpi/*.a /share/apps/QUIP/QUIP-2015/lib
cp src/FoX-4.0.3/objs.linux_x86_64_gfortran_openmpi/lib/libFoX_*.a /share/apps/QUIP/QUIP-2015/lib

==== CP2K ====

<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>

<blockquote style="background-color: lightblue; border: solid thin grey;">
CC = /usr/lib64/openmpi4-gcc8/bin/mpicc 
FC = /usr/lib64/openmpi4-gcc8/bin/mpifort 
LD = /usr/lib64/openmpi4-gcc8/bin/mpifort 
AR = ar -r 
 
CFLAGS = -O2 -g -mtune=native -mno-avx512f -I/usr/local/include/ -L/usr/local/include/ 
 
DFLAGS = -D__MPI_VERSION=4 -D__parallel -D__SCALAPACK 
DFLAGS += -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB 
 
FCFLAGS = $(CFLAGS) $(DFLAGS) 
FCFLAGS += -ffree-form -ffree-line-length-none 
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 
FCFLAGS += -I/usr/local/include -I/share/apps/QUIP/QUIP-2015/include/ -I/share/apps/METIS/include/ -I/share/apps/ParMETIS/include -I/share/apps/plumed/plumed-2.6.0/include/ -I/share/apps/SIRIUS/include/ 
 
LDFLAGS = $(FCFLAGS) 
 
LIBS = /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a 
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a 
LIBS += /usr/local/lib/libint2.a 
LIBS += /usr/local/lib/libfftw3.a 
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a 
LIBS += /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas.a 
LIBS += -lz -lsymspg -ldl -lpthread -lstdc++ -lgomp -lmpi_mpifh -lmpi_cxx -lmpi 
 
FYPPFLAGS = -n --line-marker-format=gfortran5
</blockquote>

<blockquote style="background-color: lightgreen; border: solid thin grey;">
--------------------------------- Summary -------------------------------- 
Number of FAILED tests 0 
Number of WRONG tests 0 
Number of CORRECT tests 3261 
Number of NEW tests 8 
Total number of tests 3269 
GREPME 0 0 3261 8 3269 X 
 
Summary: correct: 3261 / 3269; new: 8; 38min 
Status: OK
</blockquote>

To solve SIRIUS warnings in the top of the output, use the latest version of SIRIUS and modify the following cp2k source files:
cd cp2k-7.1
cd src
wget https://raw.githubusercontent.com/cp2k/cp2k/b1fc8cddc7ca9b30bf6de29e87ac9e3f14c60136/src/sirius_interface.F
wget https://raw.githubusercontent.com/cp2k/cp2k/b1fc8cddc7ca9b30bf6de29e87ac9e3f14c60136/src/input_cp2k_pwdft.F

<blockquote style="background-color: lightblue; border: solid thin grey;">
# Tested with: GFortran 8.3.1, OPENMPICH 4.0.3, OpenBLAS 0.3.0, ScaLAPACK 2.1.0, FFTW 3.3.8, Libint 2.6.0, Libxc 4.3.4, libxsmm 1.15, 
# ELPA 2019.11.001, PLUMED 2.6.0, SPGLIB 1.12.2, QUIP-2015, ParMETIS-4.0.3, Pexsi-1.2.0, SIRIUS 6.5.3, SpFFT 0.9.9, libvdw 0.4.0 
# Author: David Dubbeldam (d.dubbeldam@uva.nl, University of Amsterdam, May 2020) 
 
CC = /usr/lib64/openmpi4-gcc8/bin/mpicc 
FC = /usr/lib64/openmpi4-gcc8/bin/mpifort 
LD = /usr/lib64/openmpi4-gcc8/bin/mpifort 
AR = ar -r 
 
CFLAGS = -O3 -g -mtune=native -mno-avx512f -I/usr/local/include/ -L/usr/local/include/ 
 
DFLAGS = -D__MPI_VERSION=4 -D__parallel -D__SCALAPACK 
DFLAGS += -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB 
DFLAGS += -D__SIRIUS -D__PLUMED2 -D__QUIP -D__LIBPEXSI -D__ELPA 
 
FCFLAGS = $(CFLAGS) $(DFLAGS) 
FCFLAGS += -ffree-form -ffree-line-length-none 
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 
FCFLAGS += -I/usr/local/include -I/share/apps/QUIP/QUIP-2015/include/ -I/share/apps/METIS/include/ -I/share/apps/ParMETIS/include 
FCFLAGS += -I/share/apps/plumed/plumed-2.6.0/include/ -I/share/apps/SIRIUS/include/sirius 
FCFLAGS += -I/usr/local/include/elpa-2019.11.001/elpa -I/usr/local/include/elpa-2019.11.001/modules 
 
LDFLAGS = $(FCFLAGS) 
 
LIBS = $(PLUMED_DEPENDENCIES) /share/apps/plumed/plumed-2.6.0/lib/libplumed.a 
LIBS += /usr/local/lib/libelpa.a 
LIBS += /usr/local/lib64/libpexsi.a 
LIBS += /share/apps/SIRIUS/lib64/libsirius.a 
LIBS += /usr/local/lib/libspfft.a 
LIBS += /usr/local/lib/libvdwxc.a 
LIBS += /usr/local/lib64/libsuperlu_dist.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libquip_core.a /share/apps/QUIP/QUIP-2015/lib/libatoms.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_sax.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_common.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_utils.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_fsys.a 
LIBS += /share/apps/ParMETIS/lib/libparmetis.a /share/apps/METIS/lib/libmetis.a 
LIBS += /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a 
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a 
LIBS += /usr/local/lib/libint2.a 
LIBS += /usr/local/lib/libfftw3.a 
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a 
LIBS += /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas.a 
LIBS += -lnetcdf -lhdf5_hl -lhdf5 -lz -lsymspg -ldl -lpthread -lstdc++ -lgomp -lmpi_mpifh -lmpi_cxx -lmpi 
 
FYPPFLAGS = -n --line-marker-format=gfortran5
</blockquote>

All tests are fine, but the regression-test hangs on one job, after killing it the test results are
<blockquote style="background-color: orange; border: solid thin grey;">
Number of FAILED tests 1 
Number of WRONG tests 0 
Number of CORRECT tests 3285 
Number of NEW tests 0 
Total number of tests 3286 
GREPME 1 0 3285 0 3286 X 
 
Summary: correct: 3285 / 3286; failed: 1; 95min 
Status: FAILED
</blockquote>

CP2K compiling with GFortran

2020-05-24T19:04:11Z

David Dubbeldam: /* CP2K */

Compiling

== Caveats ==

# the gcc version 4.8.5 mostly works, but fails for the plumed-part in CP2K (plumed itself compiles fine)
# gcc version 9.1.1 fails (compiles but lots of CP2K unit tests fail, even with ''-O2 -g -mtune=generic'')
# gcc version 8.3.1 works, but sometimes optimization needs to be reduced (e.g. gsl).

== Compiling subpackages ==

The following assumes that CP2K will be build from static libraries installed in /usr/local using the ''devtoolset-8'' on ''rocks'' (centos 7.4).

=== Serial ===

==== preparation ====

scl enable devtoolset-8 bash
export CC=/opt/rh/devtoolset-8/root/usr/bin/gcc
export CXX=/opt/rh/devtoolset-8/root/usr/bin/g++
export F77=/opt/rh/devtoolset-8/root/usr/bin/gfortran
export FC=/opt/rh/devtoolset-8/root/usr/bin/gfortran

==== Blas and Lapack ====
wget https://github.com/Reference-LAPACK/lapack/archive/v3.9.0.tar.gz
mv v3.9.0.tar.gz lapack-3.9.0.tar.gz
tar -zxvf lapack-3.9.0.tar.gz
cd lapack-3.9.0
mkdir build
cd build
cmake .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_Fortran_COMPILER=gfortran -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=ON -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f"
make -j 16
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
Result: 100% tests passed, 0 tests failed out of 103
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib64/libblas.a 
/usr/local/lib64/liblapack.a 
/usr/local/lib64/libtmglib.a
</blockquote>

==== OpenBLAS ====
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
wget http://github.com/xianyi/OpenBLAS/archive/v0.3.9.tar.gz
mv v0.3.9.tar.gz OpenBLAS-0.3.9.tar.gz
tar -zxvf OpenBLAS-0.3.9.tar.gz
cd OpenBLAS-0.3.9
make CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" USE_THREAD=0 USE_OPENMP=0 NO_SHARED=1 PREFIX=/usr/local NO_AVX512=1
make tests
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests passed
</blockquote>
sudo make PREFIX=/usr/local NO_SHARED=1 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libopenblas.a
</blockquote>

==== fftw ====

tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
./configure CC=gcc CXX=g++x F77=gfortran FC=gfortran FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --disable-shared --enable-static
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
FFTW transforms passed basic tests! 
</blockquote>
sudo make install

The serial version is created
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libfftw3.a 
</blockquote>

==== Gsl ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O1"
</blockquote>
wget http://gnu.askapache.com/gsl/gsl-2.6.tar.gz
tar -zxvf gsl-2.6.tar.gz
./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="'''-O1''' -march=native -mno-avx512f" CFLAGS="'''-O1''' -march=native -mno-avx512f" CXXFLAGS="'''-O1''' -march=native -mno-avx512f" --enable-shared=no
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
============================================================================ 
Testsuite summary for gsl 2.6 
============================================================================ 
all checks passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libgslcblas.a 
/usr/local/lib/libgsl.a
</blockquote>

==== Libint2 ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-4.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-5.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-6.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-7.tgz
tar -zxvf libint-v2.6.0-cp2k-lmax-5.tgz
cd libint-v2.6.0-cp2k-lmax-5
./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="'''-O2''' -march=native -mno-avx512f" CFLAGS="'''-O2''' -march=native -mno-avx512f" CXXFLAGS="'''-O2''' -march=native -mno-avx512f" --enable-shared=no --enable-fortran --with-cxx-optflags="'''-O2''' -march=native -mno-avx512f"
make -j 24
make -j 24 check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests ok
</blockquote>
sudo make install
sudo make install_fortran

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libint2
</blockquote>

==== Libxsmm ====
A library for improved performance for matrix multiplication and deep learning primitives
wget https://www.cp2k.org/static/downloads/libxsmm-1.15.tar.gz
tar -zxvf libxsmm-1.15.tar.gz
make PREFIX=/usr/local FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" STATIC=1 NO_SHARED=1 MALLOC=0 -j 24
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 16 test okay
</blockquote>
make PREFIX=/usr/local STATIC=1 NO_SHARED=1 install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxsmm.a 
/usr/local/lib/libxsmmext.a 
/usr/local/lib/libxsmmf.a 
/usr/local/lib/libxsmmgen.a 
/usr/local/lib/libxsmmnoblas.a
</blockquote>

==== libvdwxc ====
Libvdwxc is a general library for evaluating energy and potential for exchange-correlation (XC) functionals from the vdW-DF.
wget https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz
tar -zxvf libvdwxc-0.4.0.tar.gz
./configure CC=gcc FC=gfortran FCFLAGS="-O3 -march=native -mno-avx512f" FFTW3_INCLUDES="-I/usr/local/include/" FFTW3_LIBS="/usr/local/lib/libfftw3.a" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes
make -j 24
make check
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libvdwxcfort.a 
/usr/local/lib/libvdwxc.a
</blockquote>

==== Libxc ====
wget https://www.cp2k.org/static/downloads/libxc-4.3.4.tar.gz
tar -zxvf libxc-4.3.4.tar.gz
cd libxc-4.3.4
./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" --enable-shared=no --enable-static=yes --enable-fortran
make -j 24
make check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PASS: xc-run_testsuite 
============================================================================ 
Testsuite summary for libxc 4.3.4 
============================================================================ 
# TOTAL: 1 
# PASS: 1 
</blockquote>
sudo make install
sudo cp src/*.mod /usr/local/include/
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxc.a 
/usr/local/lib/libxcf03.a 
/usr/local/lib/libxcf90.a
</blockquote>

==== Spglib ====
A library for finding and handling crystal symmetries
wget https://github.com/spglib/spglib/archive/v1.11.2.1.tar.gz
mv v1.11.2.1.tar.gz spglib-v1.11.2.1.tar.gz
tar -zxvf spglib-v1.11.2.1.tar.gz
cd spglib-1.11.2.1
mkdir build
cd build
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libsymspg.a
</blockquote>

Rocks/Centos/RH 7 provides precompiled packages
wget https://download-ib01.fedoraproject.org/pub/epel/7/x86_64/Packages/s/spglib-1.11.1-2.el7.x86_64.rpm
wget https://download-ib01.fedoraproject.org/pub/epel/7/x86_64/Packages/s/spglib-devel-1.11.1-2.el7.x86_64.rpm
sudo rpm -ivh spglib-1.11.1-2.el7.x86_64.rpm spglib-devel-1.11.1-2.el7.x86_64.rpm

==== CP2K ====

<blockquote style="background-color: lightblue; border: solid thin grey;">
CC = gcc 
FC = gfortran 
LD = gfortran 
AR = ar -r 
 
CFLAGS = -O3 -mtune=native -mno-avx512f -I/usr/local/include -L/usr/local/include 
 
DFLAGS = -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB 
 
FCFLAGS = $(CFLAGS) $(DFLAGS) 
FCFLAGS += -ffree-form -ffree-line-length-none 
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 
FCFLAGS += -I/usr/local/include 
 
LDFLAGS = $(FCFLAGS) 
 
LIBS = /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a 
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a 
LIBS += /usr/local/lib/libint2.a 
LIBS += /usr/local/lib/libfftw3.a 
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a 
LIBS += /usr/local/lib/libopenblas.a 
LIBS += -lz -lsymspg -ldl -lpthread -lstdc++ 
 
FYPPFLAGS = -n --line-marker-format=gfortran5
</blockquote>

make ARCH=local VERSION=sopt test
<blockquote style="background-color: lightgreen; border: solid thin grey;">
--------------------------------- Summary -------------------------------- 
Number of FAILED tests 0 
Number of WRONG tests 0 
Number of CORRECT tests 3201 
Number of NEW tests 3 
Total number of tests 3204 
GREPME 0 0 3201 3 3204 X 
 
Summary: correct: 3201 / 3204; new: 3; 27min 
Status: OK
</blockquote>

=== OpenMP ===

==== preparation ====

scl enable devtoolset-8 bash
export CC=/opt/rh/devtoolset-8/root/usr/bin/gcc
export CXX=/opt/rh/devtoolset-8/root/usr/bin/g++
export F77=/opt/rh/devtoolset-8/root/usr/bin/gfortran
export FC=/opt/rh/devtoolset-8/root/usr/bin/gfortran

==== OpenBLAS ====
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
wget http://github.com/xianyi/OpenBLAS/archive/v0.3.9.tar.gz
mv v0.3.9.tar.gz OpenBLAS-0.3.9.tar.gz
tar -zxvf OpenBLAS-0.3.9.tar.gz
cd OpenBLAS-0.3.9
make CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" USE_THREAD=1 USE_OPENMP=1 NUM_THREADS=64 LIBNAMESUFFIX=omp NO_SHARED=1 PREFIX=/usr/local NO_AVX512=1
make tests
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests passed
</blockquote>
sudo make PREFIX=/usr/local LIBNAMESUFFIX=omp NO_SHARED=1 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libopenblas_omp.a
</blockquote>

==== fftw ====

tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
./configure CC=gcc CXX=g++x F77=gfortran FC=gfortran FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-openmp --disable-shared --enable-static --enable-threads
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
FFTW transforms passed basic tests!
FFTW threaded transforms passed basic tests!
</blockquote>
sudo make install

The serial version is created
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libfftw3_omp.a 
/usr/local/lib/libfftw3_threads.a
</blockquote>

==== Elpa ====
ELPA replaces the ScaLapack SYEVD to improve the performance of Eigen-vector/value problems.
wget http://elpa.mpcdf.mpg.de/html/Releases/2019.11.001/elpa-2019.11.001.tar.gz
tar -zxvf elpa-2019.11.001.tar.gz
cd elpa-2019.11.001
./configure FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CC=/usr/lib64/openmpi4-gcc8/bin/mpicc CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes --enable-openmp=yes --disable-avx512
''hack'': change ''LIBS'' in Makefile: ''LIBS = /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas_omp.a''
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
some skipped, all others passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/include/elpa_openmp-2019.11.001/modules/elpa_constants.mod 
/usr/local/include/elpa_openmp-2019.11.001/modules/elpa_api.mod 
/usr/local/include/elpa_openmp-2019.11.001/modules/elpa.mod 
/usr/local/lib/libelpa_openmp.a
</blockquote>

=== MPI ===

==== preparation ====

scl enable devtoolset-8 bash
module load mpi/openmpi4-x86_64-gcc8
export CC=/usr/lib64/openmpi4-gcc8/bin/mpicc
export CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx
export F77=/usr/lib64/openmpi4-gcc8/bin/mpif77
export FC=/usr/lib64/openmpi4-gcc8/bin/mpifort

Allow ''infiniband'' and ''vader'' to run
export OMPI_MCA_btl_openib_allow_ib=1
export OMPI_MCA_btl_vader_single_copy_mechanism=none

<blockquote style="background-color: orange; border: solid thin grey;">
Note that the used MPI installation must match the used Fortran compiler. If not, then MPI needs to be recompiled using the same compiler.
</blockquote>

==== Blas and Lapack ====
Lapack is needed for SIRIUS
wget https://github.com/Reference-LAPACK/lapack/archive/v3.9.0.tar.gz
mv v3.9.0.tar.gz lapack-3.9.0.tar.gz
tar -zxvf lapack-3.9.0.tar.gz
cd lapack-3.9.0
mkdir build
cd build
cmake .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_Fortran_COMPILER=gfortran -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=ON -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f"
make -j 16
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
Result: 100% tests passed, 0 tests failed out of 103
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib64/libblas.a 
/usr/local/lib64/liblapack.a 
/usr/local/lib64/libtmglib.a
</blockquote>

==== OpenBLAS ====
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.
wget http://github.com/xianyi/OpenBLAS/archive/v0.3.9.tar.gz
mv v0.3.9.tar.gz OpenBLAS-0.3.9.tar.gz
tar -zxvf OpenBLAS-0.3.9.tar.gz
cd OpenBLAS-0.3.9
make CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" USE_THREAD=0 USE_OPENMP=0 NO_SHARED=1 PREFIX=/usr/local NO_AVX512=1
make tests
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests passed
</blockquote>
sudo make PREFIX=/usr/local NO_SHARED=1 install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libopenblas.a
</blockquote>

==== Scalapack ====
wget https://www.cp2k.org/static/downloads/scalapack-2.1.0.tgz
tar -zxvf scalapack-2.1.0.tgz
scalapack-2.1.0
mkdir build
cd build
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f" -DCMAKE_C_FLAGS="-O3 -march=native -mno-avx512f" -DCMAKE_BUILD_TYPE=Release -DMPI_BASE_DIR=/usr/lib64/openmpi4-gcc9/lib -DMPI_INCLUDE_PATH=/usr/include/openmpi4-x86_64-gcc8 -DMPIEXEC=/usr/lib64/openmpi4-gcc8/bin/mpiexec -DBLAS_LIBRARIES=/usr/local/lib/libopenblas.a -DLAPACK_LIBRARIES=/usr/local/lib/libopenblas.a -DBUILD_SHARED_LIBS=OFF -DBUILD_TESTING=ON
make -j 16
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
100% tests passed, 0 tests failed out of 96
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/linscalapack.a
</blockquote>

==== COSMA ====
Distributed Communication-Optimal Matrix-Matrix Multiplication Algorithm. COSMA is a replacement of the ''pdgemm'' routine included in scalapack.
git clone --recursive https://github.com/eth-cscs/COSMA cosma
cd cosma
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_INSTALL_INCLUDEDIR=/usr/local/include -DCMAKE_BUILD_TYPE=Release -DCOSMA_BLAS=OPENBLAS -DCOSMA_SCALAPACK=CUSTOM -DBUILD_SHARED_LIBS=OFF -DSCALAPACK_LIBRARIES="/usr/local/lib/libscalapack.a;/usr/local/lib/libopenblas.a;/opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libgfortran.a;/opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libquadmath.a" -DOPENBLAS_LIBRARIES="/usr/local/lib/libopenblas.a;/opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libgfortran.a"
make test

<blockquote style="background-color: red; border: solid thin grey;">
20% tests passed, 4 tests failed out of 5 
 
Total Test time (real) = 7.99 sec 
 
The following tests FAILED: 
2 - test.multiply_using_layout (Failed) 
3 - test.multiply (Failed) 
4 - test.scalar_matmul (Failed) 
5 - test.pdgemm (Failed) 
Errors while running CTest 
</blockquote>

Place the library in front of the scalapack library during linking time.

==== fftw ====

tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
module load mpi/openmpi4-x86_64-gcc8
export OMPI_MCA_btl_openib_allow_ib=1
export OMPI_MCA_btl_vader_single_copy_mechanism=none
./configure CC=/usr/lib64/openmpi4-gcc8/bin/mpicc CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx F77=/usr/lib64/openmpi4-gcc8/bin/mpifort FC=/usr/lib64/openmpi4-gcc8/bin/mpifort FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-openmp --enable-mpi --disable-shared --enable-static --enable-threads
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
FFTW transforms passed basic tests! 
FFTW threaded transforms passed basic tests! 
MPI FFTW transforms passed 10 tests, 1 CPU 
MPI FFTW transforms passed 10 tests, 2 CPUs 
MPI FFTW transforms passed 10 tests, 3 CPUs 
MPI FFTW transforms passed 10 tests, 4 CPUs 
MPI FFTW threaded transforms passed 10 tests!
</blockquote>
sudo make install

The serial, mpi, threaded, and openmp versions are created
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libfftw3.a 
/usr/local/lib/libftw3_mpi.a 
/usr/local/lib/libfftw3_omp.a 
/usr/local/lib/libfftw3_threads.a
</blockquote>

==== Gsl ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O1"
</blockquote>
wget http://gnu.askapache.com/gsl/gsl-2.6.tar.gz
tar -zxvf gsl-2.6.tar.gz
./configure --prefix=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="'''-O1''' -march=native -mno-avx512f" CFLAGS="'''-O1''' -march=native -mno-avx512f" CXXFLAGS="'''-O1''' -march=native -mno-avx512f" --enable-shared=no
make -j 16
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
============================================================================ 
Testsuite summary for gsl 2.6 
============================================================================ 
all checks passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libgslcblas.a 
/usr/local/lib/libgsl.a
</blockquote>

==== Libint2 ====
<blockquote style="background-color: orange; border: solid thin grey;">
Reduced optimization to "-O2"
</blockquote>
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-4.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-5.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-6.tgz
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-7.tgz
tar -zxvf libint-v2.6.0-cp2k-lmax-5.tgz
cd libint-v2.6.0-cp2k-lmax-5
./configure --prefix=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="'''-O2''' -march=native -mno-avx512f" CFLAGS="'''-O2''' -march=native -mno-avx512f" CXXFLAGS="'''-O2''' -march=native -mno-avx512f" --enable-shared=no --enable-fortran --with-cxx-optflags="'''-O2''' -march=native -mno-avx512f"
make -j 24
make -j 24 check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all tests ok
</blockquote>
sudo make install
sudo make install_fortran

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libint2
</blockquote>

==== Libxsmm ====
A library for improved performance for matrix multiplication and deep learning primitives
wget https://www.cp2k.org/static/downloads/libxsmm-1.15.tar.gz
tar -zxvf libxsmm-1.15.tar.gz
make PREFIX=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" STATIC=1 NO_SHARED=1 MALLOC=0 -j 24
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 16 test okay
</blockquote>
make PREFIX=/usr/local STATIC=1 NO_SHARED=1 install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxsmm.a 
/usr/local/lib/libxsmmext.a 
/usr/local/lib/libxsmmf.a 
/usr/local/lib/libxsmmgen.a 
/usr/local/lib/libxsmmnoblas.a
</blockquote>

==== Libxc ====
wget https://www.cp2k.org/static/downloads/libxc-4.3.4.tar.gz
tar -zxvf libxc-4.3.4.tar.gz
cd libxc-4.3.4
./configure --prefix=/usr/local CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f" --enable-shared=no --enable-static=yes --enable-fortran
make -j 24
make check
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PASS: xc-run_testsuite 
============================================================================ 
Testsuite summary for libxc 4.3.4 
============================================================================ 
# TOTAL: 1 
# PASS: 1 
</blockquote>
sudo make install
sudo cp src/*.mod /usr/local/include/
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libxc.a 
/usr/local/lib/libxcf03.a 
/usr/local/lib/libxcf90.a
</blockquote>

==== libvdwxc ====
Libvdwxc is a general library for evaluating energy and potential for exchange-correlation (XC) functionals from the vdW-DF.
wget https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz
tar -zxvf libvdwxc-0.4.0.tar.gz
./configure CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort FCFLAGS="-O3 -march=native -mno-avx512f" FFTW3_INCLUDES="-I/usr/local/include/" FFTW3_LIBS="/usr/local/lib/libfftw3_mpi.a /usr/local/lib/libfftw3.a" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes
make -j 24
make check
sudo make install

==== METIS ====
tar -zxvf parmetis-4.0.3.tar.gz
cd parmetis-4.0.3
cd metis
make config prefix=/share/apps/METIS CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f"
make -j 24
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/share/apps/METIS/lib/libmetis.a
</blockquote>

==== ParMETIS ====
tar -zxvf parmetis-4.0.3.tar.gz
cd parmetis-4.0.3
make config prefix=/share/apps/ParMETIS CC=/usr/lib64/openmpi4-gcc8/bin/mpicc FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" CXXFLAGS="-O3 -march=native -mno-avx512f"
make -j 24
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/share/apps/ParMETIS/lib/libparmetis.a
</blockquote>

==== Superlu-6.1.1 ====
wget https://github.com/xiaoyeli/superlu_dist/archive/v6.1.1.tar.gz
mv v6.1.1.tar.gz superlu_dist_6.1.1.tar.gz
tar -zxvf superlu_dist_6.1.1.tar.gz
mkdir build1
cd build1
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DTPL_PARMETIS_LIBRARIES="-L/share/apps/METIS/lib -L/share/apps/ParMETIS/lib /share/apps/ParMETIS/lib/libparmetis.a /share/apps/METIS/lib/libmetis.a -pthread -Wl,-rpath -Wl,/usr/lib64/openmpi4-gcc8/lib -Wl,--enable-new-dtags -L/usr/lib64/openmpi4-gcc8/lib -lmpi_mpifh -lmpi_cxx -lmpi" -DTPL_PARMETIS_INCLUDE_DIRS=/share/apps/ParMETIS/include -DBUILD_STATIC_LIBS=OFF -DCMAKE_C_FLAGS="-std=c99 -O3 -march=native -mno-avx512f" -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f" -DTPL_LAPACK_LIBRARIES=/usr/local/lib/libscalapack.a -DTPL_BLAS_LIBRARIES=/usr/local/lib/libopenblas.a
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
all 24 tests passed
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libsuperlu_dist.a
</blockquote>

==== Superlu-5.1.2 ====
wget http://crd-legacy.lbl.gov/~xiaoye/SuperLU/superlu_dist_5.1.2.tar.gz
tar -zxvf superlu_dist_5.1.2.tar.gz
mkdir build
cd build
cmake .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DTPL_PARMETIS_LIBRARIES="-L/share/apps/METIS/lib -L/share/apps/ParMETIS/lib /share/apps/ParMETIS/lib/libparmetis.a /share/apps/METIS/lib/libmetis.a -pthread -Wl,-rpath -Wl,/usr/lib64/openmpi4-gcc8/lib -Wl,--enable-new-dtags -L/usr/lib64/openmpi4-gcc8/lib -lmpi_mpifh -lmpi_cxx -lmpi" -DTPL_PARMETIS_INCLUDE_DIRS=/share/apps/ParMETIS/include -DCMAKE_C_FLAGS="-std=c99 -O3 -march=native -mno-avx512f" -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f" -DTPL_BLAS_LIBRARIES=/usr/local/lib/libopenblas_omp.a
make test
<blockquote style="background-color: lightgrey; border: solid thin grey;">
Running tests... 
Test project /usr/local/src/SuperLU_DIST_5.1.2/build 
Start 1: pddrive 
1/2 Test #1: pddrive .......................... Passed 79.70 sec 
Start 2: pddrive1 
2/2 Test #2: pddrive1 ......................... Passed 78.40 sec 
 
100% tests passed, 0 tests failed out of 2 
 
Total Test time (real) = 158.10 sec
</blockquote>
sudo make install
<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libsuperlu_dist.a
</blockquote>

==== Elpa ====
ELPA replaces the ScaLapack SYEVD to improve the performance of Eigen-vector/value problems.
wget http://elpa.mpcdf.mpg.de/html/Releases/2019.11.001/elpa-2019.11.001.tar.gz
tar -zxvf elpa-2019.11.001.tar.gz
cd elpa-2019.11.001
./configure FC=/usr/lib64/openmpi4-gcc8/bin/mpifort CC=/usr/lib64/openmpi4-gcc8/bin/mpicc CXX=/usr/lib64/openmpi4-gcc8/bin/mpicxx FCFLAGS="-O3 -march=native -mno-avx512f" CFLAGS="-O3 -march=native -mno-avx512f" --prefix=/usr/local --enable-shared=no --enable-static=yes --enable-openmp=no --disable-avx512
''hack'': change ''LIBS'' in Makefile: ''LIBS = /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas.a''
make check

<blockquote style="background-color: lightgrey; border: solid thin grey;">
some skipped, all others passed
</blockquote>
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/include/elpa-2019.11.001/modules/elpa_constants.mod 
/usr/local/include/elpa-2019.11.001/modules/elpa_api.mod 
/usr/local/include/elpa-2019.11.001/modules/elpa.mod 
/usr/local/lib/libelpa.a
</blockquote>

==== Pexsi 1.2 ====
The source code must be edited for use with openmpi-4.
<blockquote style="background-color: orange; border: solid thin grey;">
MPI_Address → MPI_Get_address 
MPI_Type_hindexed → MPI_Type_create_hindexed 
MPI_Type_struct → MPI_Type_create_struct 
MPI_Errhandler_set→ remove lines
</blockquote>
The Pole EXpansion and Selected Inversion (PEXSI) method requires the PEXSI library and two dependencies (ParMETIS and SuperLU_DIST).
wget https://www.cp2k.org/static/downloads/pexsi_v1.2.0.tar.gz
tar -zxvf pexsi_v1.2.0.tar.gz
mkdir build
cd build
cmake3 .. -DCMAKE_FIND_ROOT_PATH="$ROOTDIR" -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DMETIS_LIBRARIES=/share/apps/METIS/lib/libmetis.a -DPARMETIS_LIBRARIES=/share/apps/ParMETIS/lib/libparmetis.a -Dlinalg_BLAS_LIBRARIES=/usr/local/lib/libopenblas.a -Dlinalg_LAPACK_LIBRARIES=/usr/local/lib/libscalapack.a -DCMAKE_CXX_FLAGS="-O3 -march=native -mno-avx512f" -DCMAKE_C_FLAGS="-std=c99 -O2 -march=native -mno-avx512f" -DCMAKE_Fortran_FLAGS="-O3 -march=native -mno-avx512f"

edit ''cmake/modules/FindLinAlg.cmake'' uncomment line 373 and 375.

make -j 24
sudo make install
sudo make finstall

==== Pexsi 0.10.2 ====
cp config/make.inc.linux.gnu ./make.inc
<blockquote style="background-color: lightgrey; border: solid thin grey;">
PAR_ND_LIBRARY = parmetis 
SEQ_ND_LIBRARY = metis 
 
CC = /usr/lib64/openmpi4-gcc8/bin/mpicc 
CXX = /usr/lib64/openmpi4-gcc8/bin/mpicxx 
FC = /usr/lib64/openmpi4-gcc8/bin/mpifort 
LOADER = /usr/lib64/openmpi4-gcc8/bin/mpicxx 
 
DSUPERLU_DIR = /usr/local 
METIS_DIR = /share/apps/METIS 
PARMETIS_DIR = /share/apps/ParMETIS 
 
DSUPERLU_INCLUDE = -I/usr/local/include 
 
GFORTRAN_LIB = /opt/rh/devtoolset-8/root/usr/lib/gcc/x86_64-redhat-linux/8/libgfortran.a 
LAPACK_LIB = /usr/local/lib/libscalapack.a 
BLAS_LIB = /usr/local/lib/libopenblas.a
</blockquote>

The source code must be edited for use with openmpi-4.
<blockquote style="background-color: orange; border: solid thin grey;">
MPI_Address → MPI_Get_address 
MPI_Type_hindexed → MPI_Type_create_hindexed 
MPI_Type_struct → MPI_Type_create_struct 
</blockquote>

make
make install
sudo cp /usr/local/src/pexsi_v0.10.2/build/lib/libpexsi_linux_v0.10.2.a /usr/local/lib
sudo cp /usr/local/src/pexsi_v0.10.2/build/include/* /usr/local/include/

==== SpFFT ====
Needed in SIRIUS.
wget https://github.com/eth-cscs/SpFFT/archive/v0.9.9.tar.gz
mv v0.9.9.tar.gz SpFFT-0.9.9.tar.gz
tar -zxvf SpFFT-0.9.9.tar.gz
cd SpFFT-0.9.9
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DCMAKE_INSTALL_RPATH_USE_LINK_PATH=TRUE -DSPFFT_OMP=ON -DSPFFT_MPI=ON -DSPFFT_INSTALL=ON -DSPFFT_STATIC=ON
sudo make install

<blockquote style="background-color: lightgrey; border: solid thin grey;">
/usr/local/lib/libspfft.a
</blockquote>

==== SIRIUS 6.5.3 ====
SIRIUS is a domain specific library for electronic structure calculations.
wget https://github.com/electronic-structure/SIRIUS/archive/v6.5.3.tar.gz
mv v6.5.3.tar.gz SIRIUS-v6.5.3.tar.gz
tar -zxvf SIRIUS-v6.5.3.tar.gz
cd SIRIUS-6.5.3
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/share/apps/SIRIUS -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DGSL_CBLAS_LIBRARY=/usr/local/lib/libgsl.a -DGSL_CBLAS_LIBRARY_DEBUG=/usr/local/lib/libgslcblas.a -DGSL_LIBRARY=/usr/local/lib/libgsl.a -DGSL_LIBRARY_DEBUG=/usr/local/lib/libgsl.a -DUSE_ELPA=ON -DELPA_INCLUDE_DIR=/usr/local/include/elpa-2019.11.001/elpa -DELPA_LIBRARIES="/usr/local/lib/libelpa.a;/usr/local/lib/libscalapack.a;/usr/local/lib/libopenblas.a" -DUSE_VDWXC=ON -DLIBVDWXC_LIBRARIES="/usr/local/lib/libvdwxc.a;/usr/local/lib/libfftw3.a"
make -j 24
make install

==== SIRIUS 6.3.2 ====
wget https://www.cp2k.org/static/downloads/SIRIUS-6.3.2.tar.gz
mkdir build
cd build
cmake3 .. -DCMAKE_INSTALL_PREFIX=/share/apps/SIRIUS -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=OFF -DMPI_C_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicc -DMPI_CXX_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpicxx -DMPI_Fortran_COMPILER=/usr/lib64/openmpi4-gcc8/bin/mpifort -DUSE_SCALAPACK=ON -DSCALAPACK_LIBRARIES=/usr/local/lib/libscalapack.a -DBLAS_openblas_LIBRARY=/usr/local/lib/libopenblas.a -DLAPACK_openblas_LIBRARY=/usr/local/lib/libopenblas.a -DGSL_CBLAS_LIBRARY=/usr/local/lib/libgsl.a -DGSL_CBLAS_LIBRARY_DEBUG=/usr/local/lib/libgslcblas.a -DGSL_LIBRARY=/usr/local/lib/libgsl.a -DGSL_LIBRARY_DEBUG=/usr/local/lib/libgsl.a
make -j 24
make install -j 24
cp src/mod_files/sirius.mod /share/apps/SIRIUS/include/

==== Plumed ====
Library that enables various enhanced sampling methods.
tar -zxvf plumed-2.6.0.tgz
./configure --prefix=/share/apps/plumed/plumed-2.6.0 --enable-shared=no

change in Makefile.conf
DYNAMIC_LIBS= -lstdc++ -lfftw3 -lgsl -lgslcblas -lz -ldl -llapack -lblas -fopenmp
to
DYNAMIC_LIBS= -lstdc++ /usr/local/lib/libfftw3.a /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a -lz -ldl /usr/local/lib/libopenblas_omp.a -fopenmp -lgfortran

make -j 24
make install

==== QUIP ====
<blockquote style="background-color: orange; border: solid thin grey;">
Do not build using parallel-make
</blockquote>
QUantum mechanics and Interatomic Potentials allows for a wider range of interaction potentials.

wget https://www.cp2k.org/static/downloads/QUIP-cc83ceea5776c40fcb5ab224a25ab04d62175449.zip
export QUIP_ARCH=linux_x86_64_gfortran_openmpi

make config

Please enter the linking options for LAPACK and BLAS libraries:
fill in /usr/local/lib/libopenblas.a
Do you want to compile with CP2K support? y 
Do you want to compile with VASP support? y 
Do you want to compile with Tight Binding (TB) support? y 
Please enter directories where METIS libraries are kept:
fill in /share/apps/METIS/lib/

make libquip
mkdir -p /share/apps/QUIP/QUIP-2015
make PREFIX=/share/apps/QUIP/QUIP-2015 QUIP_INSTALLDIR=/share/apps/QUIP/QUIP-2015 install
mkdir /share/apps/QUIP/QUIP-2015/include/
cp build/linux_x86_64_gfortran_openmpi/quip_unified_wrapper_module.mod /share/apps/QUIP/QUIP-2015/include/
mkdir /share/apps/QUIP/QUIP-2015/lib/
cp build/linux_x86_64_gfortran_openmpi/*.a /share/apps/QUIP/QUIP-2015/lib
cp src/FoX-4.0.3/objs.linux_x86_64_gfortran_openmpi/lib/libFoX_*.a /share/apps/QUIP/QUIP-2015/lib

==== CP2K ====

<blockquote style="background-color: lightblue; border: solid thin grey;">
CC = /usr/lib64/openmpi4-gcc8/bin/mpicc 
FC = /usr/lib64/openmpi4-gcc8/bin/mpifort 
LD = /usr/lib64/openmpi4-gcc8/bin/mpifort 
AR = ar -r 
 
CFLAGS = -O2 -g -mtune=native -mno-avx512f -I/usr/local/include/ -L/usr/local/include/ 
 
DFLAGS = -D__MPI_VERSION=4 -D__parallel -D__SCALAPACK 
DFLAGS += -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB 
 
FCFLAGS = $(CFLAGS) $(DFLAGS) 
FCFLAGS += -ffree-form -ffree-line-length-none 
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 
FCFLAGS += -I/usr/local/include -I/share/apps/QUIP/QUIP-2015/include/ -I/share/apps/METIS/include/ -I/share/apps/ParMETIS/include -I/share/apps/plumed/plumed-2.6.0/include/ -I/share/apps/SIRIUS/include/ 
 
LDFLAGS = $(FCFLAGS) 
 
LIBS = /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a 
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a 
LIBS += /usr/local/lib/libint2.a 
LIBS += /usr/local/lib/libfftw3.a 
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a 
LIBS += /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas.a 
LIBS += -lz -lsymspg -ldl -lpthread -lstdc++ -lgomp -lmpi_mpifh -lmpi_cxx -lmpi 
 
FYPPFLAGS = -n --line-marker-format=gfortran5
</blockquote>

<blockquote style="background-color: lightgreen; border: solid thin grey;">
--------------------------------- Summary -------------------------------- 
Number of FAILED tests 0 
Number of WRONG tests 0 
Number of CORRECT tests 3261 
Number of NEW tests 8 
Total number of tests 3269 
GREPME 0 0 3261 8 3269 X 
 
Summary: correct: 3261 / 3269; new: 8; 38min 
Status: OK
</blockquote>

To solve SIRIUS warnings in the top of the output, use the latest version of SIRIUS and modify the following cp2k source files:
cd cp2k-7.1
cd src
wget https://raw.githubusercontent.com/cp2k/cp2k/b1fc8cddc7ca9b30bf6de29e87ac9e3f14c60136/src/sirius_interface.F
wget https://raw.githubusercontent.com/cp2k/cp2k/b1fc8cddc7ca9b30bf6de29e87ac9e3f14c60136/src/input_cp2k_pwdft.F

<blockquote style="background-color: lightblue; border: solid thin grey;">
# Tested with: GFortran 8.3.1, OPENMPICH 4.0.3, OpenBLAS 0.3.0, ScaLAPACK 2.1.0, FFTW 3.3.8, Libint 2.6.0, Libxc 4.3.4, libxsmm 1.15, 
# ELPA 2019.11.001, PLUMED 2.6.0, SPGLIB 1.12.2, QUIP-2015, ParMETIS-4.0.3, Pexsi-1.2.0, SIRIUS 6.5.3, SpFFT 0.9.9, libvdw 0.4.0 
# Author: David Dubbeldam (d.dubbeldam@uva.nl, University of Amsterdam, May 2020) 
 
CC = /usr/lib64/openmpi4-gcc8/bin/mpicc 
FC = /usr/lib64/openmpi4-gcc8/bin/mpifort 
LD = /usr/lib64/openmpi4-gcc8/bin/mpifort 
AR = ar -r 
 
CFLAGS = -O3 -g -mtune=native -mno-avx512f -I/usr/local/include/ -L/usr/local/include/ 
 
DFLAGS = -D__MPI_VERSION=4 -D__parallel -D__SCALAPACK 
DFLAGS += -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB 
DFLAGS += -D__SIRIUS -D__PLUMED2 -D__QUIP -D__LIBPEXSI -D__ELPA 
 
FCFLAGS = $(CFLAGS) $(DFLAGS) 
FCFLAGS += -ffree-form -ffree-line-length-none 
FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 
FCFLAGS += -I/usr/local/include -I/share/apps/QUIP/QUIP-2015/include/ -I/share/apps/METIS/include/ -I/share/apps/ParMETIS/include 
FCFLAGS += -I/share/apps/plumed/plumed-2.6.0/include/ -I/share/apps/SIRIUS/include/sirius 
FCFLAGS += -I/usr/local/include/elpa-2019.11.001/elpa -I/usr/local/include/elpa-2019.11.001/modules 
 
LDFLAGS = $(FCFLAGS) 
 
LIBS = $(PLUMED_DEPENDENCIES) /share/apps/plumed/plumed-2.6.0/lib/libplumed.a 
LIBS += /usr/local/lib/libelpa.a 
LIBS += /usr/local/lib64/libpexsi.a 
LIBS += /share/apps/SIRIUS/lib64/libsirius.a 
LIBS += /usr/local/lib/libspfft.a 
LIBS += /usr/local/lib/libvdwxc.a 
LIBS += /usr/local/lib64/libsuperlu_dist.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libquip_core.a /share/apps/QUIP/QUIP-2015/lib/libatoms.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_sax.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_common.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_utils.a 
LIBS += /share/apps/QUIP/QUIP-2015/lib/libFoX_fsys.a 
LIBS += /share/apps/ParMETIS/lib/libparmetis.a /share/apps/METIS/lib/libmetis.a 
LIBS += /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a 
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a 
LIBS += /usr/local/lib/libint2.a 
LIBS += /usr/local/lib/libfftw3.a 
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a 
LIBS += /usr/local/lib/libscalapack.a /usr/local/lib/libopenblas.a 
LIBS += -lnetcdf -lhdf5_hl -lhdf5 -lz -lsymspg -ldl -lpthread -lstdc++ -lgomp -lmpi_mpifh -lmpi_cxx -lmpi 
 
FYPPFLAGS = -n --line-marker-format=gfortran5
</blockquote>

<blockquote style="background-color: orange; border: solid thin grey;">
Number of FAILED tests 2 
Number of WRONG tests 0 
Number of CORRECT tests 3284 
Number of NEW tests 0 
Total number of tests 3286 
GREPME 2 0 3284 0 3286 X 
 
Summary: correct: 3284 / 3286; failed: 2; 66min 
Status: FAILED
</blockquote>