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I am making ABINIT 6.8.1 on Cray XE6 using GNU compilers. There happens a "no working LibXC library has been found" error when building the atompaw.

cd atompaw-3.0.1 && \
FC="ftn" \
LDFLAGS="" \
FCFLAGS="-ffree-form -g -ffree-line-length-none -Wstrict-aliasing=2 -O2 -mtune=native -march=native -mfpmath=sse"\
./configure \
--prefix=/work/z03/z03/ydsun/queries/q180761_abinit/abinit-6.8.1/plugins/atompaw/tmp \
--with-linalg-libs="" --enable-libxc --with-libxc-incs="-I/work/z03/z03/ydsun/queries/q180761_abinit/abinit-6.8.1/plugins/libxc" --with-libxc-libs="-L/work/z03/z03/ydsun/queries/q180761_abinit/abinit-6.8.1/plugins/libxc -lxc" --enable-static --disable-shared
checking build system type... x86_64-unknown-linux-gnu
checking host system type... x86_64-unknown-linux-gnu
checking target system type... x86_64-unknown-linux-gnu
... ...
checking for ftn... /opt/cray/xt-asyncpe/4.9/bin/ftn
checking whether we are using the GNU Fortran compiler... (cached) yes
checking whether ftn accepts -g... (cached) yes
checking which type of Fortran compiler we have... gnu 4.5
checking fortran 90 modules extension... mod
checking for Fortran flag to compile .F90 files... none
configure: determining Fortran module case
checking whether Fortran modules are upper-case... no
checking whether the LibXC library works... no
configure: error: no working LibXC library has been found
make[4]: *** [configure-stamp] Error 1
make[4]: Leaving directory `/esfs2/z03/z03/ydsun/queries/q180761_abinit/abinit-6.8.1/plugins/atompaw'
make[3]: *** [package-ready] Error 2
make[3]: Leaving directory `/esfs2/z03/z03/ydsun/queries/q180761_abinit/abinit-6.8.1/plugins/atompaw'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory `/esfs2/z03/z03/ydsun/queries/q180761_abinit/abinit-6.8.1/plugins'
make[1]: *** [all-recursive] Error 1
make[1]: Leaving directory `/esfs2/z03/z03/ydsun/queries/q180761_abinit/abinit-6.8.1'
make: *** [all] Error 2

Libxc has already been built in the given directory:

$ ls /work/z03/z03/ydsun/queries/q180761_abinit/abinit-6.8.1/plugins/libxc
build-stamp libxc-1.0 libxc.la Makefile.am uncompress-stamp xc_funcs.h
configure-stamp libxc-1.0-0001.patch libxc.mk Makefile.in xc_config.h xc.h
install-stamp libxc.a libxc.pc package-ready xc_f90_lib_m.mod
_libxc_ libxc_funcs_m.mod Makefile patches-stamp xc_f90_types_m.mod

I configure as:

./configure --prefix=/work/z03/z03/ydsun/queries/q180761_abinit/abinit-6.8.1 --enable-mpi --enable-mpi-io FC=ftn CC=cc CXX=CC

How can I fix the error?

Thanks,

Yus

Hi,

I have figured out the no working LibXC error. It is caused by the gcc version. I used gcc/4.5.3 that produced the wrong module version error when compiling a test program of atompaw:

Fatal Error: Wrong module version '0' (expected '4') ...

This error is eliminated by switching back to gcc/4.4.3. However another problem emerges, i.e., the linalg library is not being downloaded and built. As I've seen, this problem is caused by a pre-loaded Cray scientific library xt-libsci in the Cray system I am working on. I can't remove this library because this module may have set some linking flags. Removing the module has caused other strange linking error when compiling a test problem in the configuring of the plugin netcdf library. If the xt-libsci stays in the system, the netcdf can be successfully built but the linalg is not downloaded and built. I guess that the configure may consider it not necessary to build the plugin linalg. Later the configure of atompaw complains -llapack not found. My question is if there is a way to enforce the linalg to be built.

Thanks,

Yus

A slightly radical way exists for now: use the '--disable-connectors' option of configure. This will force all external packages to be built with Abinit.

Another way is to specify a linear algebra flavor that you know for sure is not installed on your machine.

See ~abinit/doc/config/build-config.ac for details.