Compiling BigDFT on Lonestar 5

Asked by Ali

Hello,

I'm working on compiling BigDFT 1.7.7 so that I can link it with ABINIT. To compile it, I first need to run the configure script, then make, and then make install.
However, I'm having some trouble getting the configure script to see all the system resources. My input is

configure CC=mpicc FC=mpif90 CFLAGS=-mkl FCFLAGS=-mkl --with-openmp \
--with-etfs-io --with-etfs-io-path='$HOME/abinit_ext_libs/etfs_io/' \
--with-netcdf-path='/opt/apps/intel16/cray_mpich_7_2/parallel-netcdf/4.3.3.1/x86_64' --with-netcdf-libs='-L/opt/apps/intel16/cray_mpich_7_2/parallel-netcdf/4.3.3.1/x86_64/lib -lnetcdf -lnetcdff' \
--with-scalapack='-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lmkl_blacs_intelmpi_lp64 -lpthread -lm' --with-scalapack-path='-L/opt/apps/intel/16.0.1.150/compilers_and_libraries_2016.1.150/linux/mkl/lib/intel64' \
--with-ext-linalg='-lmkl_lapack95_lp64 -lmkl_blacs_intelmpi_lp64' --with-ext-linalg-path='-L/opt/apps/intel/16.0.1.150/compilers_and_libraries_2016.1.150/linux/mkl/lib/intel64' \
--with-libxc-path='$HOME/abinit_ext_libs/libxc-2.1.3/lib/pkgconfig' --with-libxc-lib='-L$HOME/abinit_ext_libs/libxc-2.1.3/lib/ -lxc' CXX=mpicxx

(Note that I expanded the paths out fully above.)

For some reason, the libraries that I'm trying to link in aren't working. In particular, ETFS IO isn't registering at all; BigDFT wants to build its own Libxc instead of using the one I passed it; and scalapack is being disabled by tests for some reason.

Any ideas on why this is happening? Am I misunderstanding how to pass options to the configure script?

Thanks,
-Ali

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Luigi Genovese (luigi-genovese) said :
#1

Dear Ali,

the new release of BigDFT may help you on this problem.
However, there is no way to link with Abinit a newer version of BigDFT (including 1.7.7), as the API of the main routines has been changed.

I guess that the API used in the ABINIT version of BigDFT is based on 1.7.5 version or similar.

Do not hesitate

Best

Luigi

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