Hello Jakob,
On 11/10/2018 14:53, Jakob Schiøtz wrote:
Hi again,
I need some advice from the EB maintainers.
I am still working on EB configs for the GPAW DFT code. GPAW can optionally
provide extra functionality when linked with the libvwdxc library, but that
library is incompatible with Intel’s MKL (it requires a “real” FFTW). On the
other hand, the MKL gives almost a 50% performance boost to other parts of GPAW.
I am considering making EB configs for the foss, iomkl and intel 2018b
toolchains. But given the above, I can only use libvdwxc with the foss
toolchain.
are you assuming you need to use the FFTW wrappers to Intel MKL when
using an intel toolchain? You can ignore the wrappers and use FFTW,
simply adding FFTW as a dependency to libvdwxc will do that (assuming
you have an easyconfig for that version of FFTW using the same toolchain
you're using for libvdwxc)
I suppose the question then is whether there is an issue with libvdwxc
always using FFTW and the rest of GPAW using the FFTW wrappers to Intel
MKL, but I don't see why that would be a problem.
Or did I misunderstand?
Miguel
Is it acceptable with such differences between toolchains?
An alternative would be to make “ordinary” versions without libvwdxc for all
three toolchains, and then a special -libvdwxc version supporting linvwdxc but
only available on the foss toolchain. The argument against this is that the
foss version without libvdwxc will provide no advantage over the one including
libvdwxc, and is thus superfluous.
What do you guys think?
Best regards
Jakob
The work-in-progress PR is here: https://github.com/easybuilders/easybuild-easyconfigs/pull/6984
--
Jakob Schiøtz, professor, Ph.D.
Department of Physics
Technical University of Denmark
DK-2800 Kongens Lyngby, Denmark
http://www.fysik.dtu.dk/~schiotz/
