Page 1 of 1

Missing support for LibXc error at runtime  [SOLVED]

Posted: Thu Nov 07, 2019 6:14 pm
by wcardoen
Hello,

I compiled abinit/8.10.3 in the following fashion:
module purge
module load intel/2018.1.163
module load impi/2018.1.163

echo " `ml`"

# COMPILATION Flags:
echo " "
echo " Set COMPILATION Flags::"
setenv CC mpiicc
setenv CFLAGS " -O2 -fp-model precise -qopenmp -fPIC -axCORE-AVX512,CORE-AVX2,AVX,SSE4.2 -I/uufs/chpc.utah.edu/sys/installdir/libxml2/2.9.4/include/libxml2 -I${MKLROOT}/include
-I/uufs/chpc.utah.edu/sys/installdir/libxc/4.3.3-i18.1/include "
setenv CXX mpiicpc
setenv CXXFLAGS " ${CFLAGS}"
setenv FC mpiifort
setenv FCFLAGS " ${CFLAGS}"
setenv LDFLAGS " -Wl,-rpath=/uufs/chpc.utah.edu/sys/installdir/libxml2/2.9.4/lib -L/uufs/chpc.utah.edu/sys/installdir/libxml2/2.9.4/lib -lxml2 -qopenmp
-Wl,-rpath=${MKLROOT}/lib/intel64 -L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl
-L/uufs/chpc.utah.edu/sys/installdir/libxc/4.3.3-i18.1/lib -lxcf90 -lxc "

../../../srcdir/abinit/8.10.3/configure --prefix=/uufs/chpc.utah.edu/sys/installdir/abinit/8.10.3 \
--enable-mpi FC=mpiifort \
--enable-openmp --enable-stdin --enable-xml CPP="gcc -E" CXXCPP="g++ -E" \
--enable-xml --with-linalg-flavor="mkl" \
--with-libxc-incs=-I/uufs/chpc.utah.edu/sys/installdir/libxc/4.3.3-i18.1/include --with-libxc-libs=" -L/uufs/chpc.utah.edu/sys/installdir/libxc/4.3.3-i18.1/lib -lxcf90 -lxc " \
--with-linalg-libs=" -Wl,-rpath=${MKLROOT}/lib/intel64 -L${MKLROOT}/lib/intel64 -L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl "

Summary of important options:

* C compiler : intel version 18.0
* Fortran compiler: intel version 18.0
* architecture : intel xeon (64 bits)

* debugging : basic
* optimizations : standard

* OpenMP enabled : yes (collapse: yes)
* MPI enabled : yes
* MPI-IO enabled : auto
* GPU enabled : no (flavor: none)

* TRIO flavor = none
* TIMER flavor = abinit (libs: ignored)
* LINALG flavor = mkl (libs: user-defined)
* ALGO flavor = none (libs: ignored)
* FFT flavor = none (libs: ignored)
* MATH flavor = none (libs: ignored)
* DFT flavor = none

make
make install
make check

A user of the code obtained the following error.
--- !ERROR
src_file: m_libxc_functionals.F90
src_line: 458
mpi_rank: 0
message: |
ABINIT was not compiled with LibXC support.
...

application called MPI_Abort(MPI_COMM_WORLD, 13) - process 4

How can I get the libXC support within the executable (although I used a static version of libxc)?
Thank you,

Wim

Re: Missing support for LibXc error at runtime

Posted: Fri Nov 15, 2019 10:41 am
by jbeuken
hi,

add

Code: Select all

--with-dft-flavor=libxc


you must see at the end of configure :

Code: Select all

 * DFT    flavor = libxc

Re: Missing support for LibXc error at runtime

Posted: Fri Feb 28, 2020 1:38 pm
by Olivier.5590
It works, I had the same issue, it's gone now. Thanks!