Difference between revisions of "CP2K compiling with Intel"

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Line 9: Line 9:
 
  source /opt/intel/compilers_and_libraries_2020/linux/bin/compilervars.sh intel64
 
  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
 
  source /opt/intel/compilers_and_libraries_2020/linux/mkl/bin/mklvars.sh intel64
−
  export CC=icc
+
export AR="xiar"
−
  export CXX=icpc
+
export FC="ifort"
−
  export F77=ifort
+
  export CC="icc"
−
  export FC=ifort
+
  export CXX="icpc"
 +
  export F77=${FC}
 +
  export F90=${FC}
  
−
==== Gsl ====
+
==== Gsl ====
 
  <blockquote style="background-color: orange; border: solid thin grey;">
 
  <blockquote style="background-color: orange; border: solid thin grey;">
 
  Reduced optimization to "-O1", but with intel-compiler still fails LinAlg-unit test
 
  Reduced optimization to "-O1", but with intel-compiler still fails LinAlg-unit test
 
  </blockquote>
 
  </blockquote>
−
  wget http://gnu.askapache.com/gsl/gsl-2.6.tar.gz
+
wget http://gnu.askapache.com/gsl/gsl-2.6.tar.gz
−
  tar -zxvf 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
 
   ./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 -j 16
Line 34: Line 36:
 
  tar -zxvf libint-v2.6.0-cp2k-lmax-5.tgz
 
  tar -zxvf libint-v2.6.0-cp2k-lmax-5.tgz
 
  cd libint-v2.6.0-cp2k-lmax-5
 
  cd libint-v2.6.0-cp2k-lmax-5
−
  ./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="'''-O2''' -xcore-avx2" CFLAGS="'''-O2''' -xcore-avx2" CXXFLAGS="'''-O2''' -xcore-avx2" --enable-shared=no --enable-fortran --with-cxx-optflags="'''-O2''' -xcore-avx2"
+
  ./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
 
  make -j 24 check
 
  make -j 24 check
Line 40: Line 42:
 
all tests ok
 
all tests ok
 
</blockquote>
 
</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
 
  sudo make install_fortran
 
  sudo make install_fortran
  
 
<blockquote style="background-color: lightgrey; border: solid thin grey;">
 
<blockquote style="background-color: lightgrey; border: solid thin grey;">
−
/usr/local/lib/libint2
+
/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<br>
 +
/usr/local/lib/libxsmmext.a<br>
 +
/usr/local/lib/libxsmmf.a<br>
 +
/usr/local/lib/libxsmmgen.a<br>
 +
/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<br>
 +
============================================================================<br>
 +
Testsuite summary for libxc 4.3.4<br>
 +
============================================================================<br>
 +
# TOTAL: 1<br>
 +
# PASS:  1<br>
 +
</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 <br>
 +
/usr/local/lib/libxcf03.a<br>
 +
/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 --------------------------------<br>
 +
Number of FAILED  tests 0<br>
 +
Number of WRONG  tests 4<br>
 +
Number of CORRECT tests 3197<br>
 +
Number of NEW    tests 3<br>
 +
Total number of  tests 3204<br>
 +
GREPME 0 4 3197 3 3204 X<br>
 +
<br>
 +
Summary: correct: 3197 / 3204; new: 3; wrong: 4; 50min<br>
 +
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 --------------------------------<br>
 +
Number of FAILED  tests 0<br>
 +
Number of WRONG  tests 3<br>
 +
Number of CORRECT tests 3198<br>
 +
Number of NEW    tests 3<br>
 +
Total number of  tests 3204<br>
 +
GREPME 0 3 3198 3 3204 X<br>
 +
<br>
 +
Summary: correct: 3198 / 3204; new: 3; wrong: 3; 8min<br>
 +
Status: FAILED
 
</blockquote>
 
</blockquote>

Latest revision as of 14:12, 11 June 2020

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

Reduced optimization to "-O1", but with intel-compiler still fails LinAlg-unit test 

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

Reduced optimization to "-O2" 

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

all tests ok

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

/usr/local/lib/libint2.a

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

all 16 test okay 

make PREFIX=/usr/local STATIC=1 NO_SHARED=1 install

/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

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

PASS: xc-run_testsuite
============================================================================
Testsuite summary for libxc 4.3.4
============================================================================
# TOTAL: 1
# PASS: 1

sudo make install
sudo cp src/*.mod /usr/local/include/

/usr/local/lib/libxc.a
/usr/local/lib/libxcf03.a
/usr/local/lib/libxcf90.a

CP2K

# 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++

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

ulimit -s unlimited

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

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

# 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

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"


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

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