ABINIT Discussion Forums

Dear Abinitiers..

I have tried to configure the new 6.7.1 branch. Due to specific problems in my mac, I never include the libxc and use the configure command:

./configure --disable-libxc

and this command usually worked out in all previous branches but now, in this new branch I get the error


=== Build-system information ===
==============================================================================

configure: ABINIT version 6.7.1
configure: M4 010415 - Autoconf 026800 - Automake 011101 - Libtool 000000
configure: reporting user interface changes:
configure: error: removed option --enable-libxc has been used


As far I can see, there is not any error coming from the compiler.. it seems it gets stock very soon.. any advice?

Thanks!

Hello Aldo,

The build system has changed for 6.7 ... we have flavors now! - not strawberry or chocolate but dft. So to disable libxc, one should exclude it from dft flavor i.e. --with-dft-flavor="bigdft+wannier90" assuming these two are in the recipe.
Of course you'll find other psychedelic options in doc/config/build-config.ac

Kind regards,

Alain

Thanks Alain, it did work as charm!

Sorry Alai, but finally it did not work. I did use for example

./configure --with-dft-flavor=wannier90

and still tries to compile with the libxc. By looking into the config.log, I do notice that there are some error messages
coming from this as:


configure:33520: WARNING: falling back to internal libxc version
configure:33491: WARNING: wannier90 requires missing linear algebra support
configure:33520: WARNING: falling back to internal wannier90 version
configure:33765: checking for the actual DFT support
configure:33767: result: libxc-fallback+wannier90-fallback
configure:33807: using former plugins as a temporary workaround
configure:33817: fallbacks to enable => etsf_io libxc linalg netcdf wannier90
configure:33824: checking whether to build atompaw
configure:33826: result: no
configure:33824: checking whether to build bigdft
configure:33826: result: no
configure:33824: checking whether to build etsf_io
configure:33826: result: yes
configure:33824: checking whether to build fox
configure:33826: result: no
configure:33824: checking whether to build libxc
configure:33826: result: yes
configure:33824: checking whether to build linalg
configure:33826: result: yes
configure:33824: checking whether to build netcdf
configure:33826: result: yes
configure:33824: checking whether to build wannier90
configure:33826: result: yes


It seems that the flavor is not overwriting the libxc, which it happens to have a problem for Mac.

Regards

Hello Aldo,

You're right, as soon as any of the flavors of dft is used - bigdft or wannier90, it triggers libxc although I see no relation between them. But a --with-dft-flavor="none" has the expected effect, no libxc at all as a reward to sacrifice bigdft and wannier.

Another option: as the build system is snafu, let's break it a little more
1. create a build directory, cd to it and ../configure --with-dft-flavor="wannier90"
2. edit config.h, look for LIBXC occurrence and replace with /* #undef HAVE_DFT_LIBXC */
3. edit src/98_main/Makefile, look for LIB_LIBXC, empty the line after =
4. make
5. if the compilation chokes on read_gkk.F90, edit ../src/77_ddb/read_gkk.F90 and remove the if block around line 641 ... good news, anaddb is definitely broken now
6. go on with make
7. if linking of anaddb crashes with unresolved, touch src/98_main/anaddb
8. make up to the end

All this gives me a rather lousy but working abinit executable.

And I can provide a working libxc static library for your Mac - choose 32 or 64bit, 10.5 or 10.6 OSX. With it, you'll be able to compile abinit with libxc as an external dependency.

Kind regards,

Alain

It did work!.. I will appreciate if you can send the libxc for mac 32... it will be great to compile Abinit as it should..
Thanks!

You'll find an archive with libxc svn 7552 compiled for OSX 32bit (on a 10.5 with gcc/gfortran 4.4) accessible at http://www.etsf.be/downloads/ETSF_softlib/OSX_binaries/libxc-7552-OSXm32.tar.bz2 Gian-Marco's patch (int -> float) is already incorporated in this version. As far as I remember, you only need the libxc.a static library.

Kind regard,

Alain