Dear Miguel, Thank you for your efforts to help me. It *almost* works.
Adding the .a files cause compilation of the serial version to break, so I have to patch the setup scripts to support an mpi_extra_objects that only gets added to the parallel build, and then still link with -llibvdwxc etc for the serial version. Unfortunately that just makes another part of the parallel self-test segfault. I think life is too short to spend more time on this. GPAW with only include libvdwxc support when built with the foss toolchain. Perhaps once a newer version of GPAW does not do strange things to load FFTW, I will be able to get it to work. Best regards Jakob > On 11 Oct 2018, at 16:02, Jakob Schiøtz <[email protected]> wrote: > > > >> On 11 Oct 2018, at 14:17, Miguel Costa <[email protected]> wrote: >> >> >> >> On Thu, 11 Oct 2018, 15:36 Jakob Schiøtz, <[email protected]> wrote: >> >> Unfortunately, this is where the problem is. It causes core dumps. >> According to the libvdwxc developer, this is because MKL and FFTW use the >> same internal function names for incompatible functions (I assume some >> internal functions called by the official API functions). >> >> Ok, I can reproduce that issue, in the parallel tests [1], but if I try to >> use static libvdwxc and fftw, that test passes, and I still see usage of >> MKL's FFT routines with perf, so at least something else in GPAW is still >> using MKL's FFT, but this would need further testing to be sure. >> >> I suppose this is not very robust, as it depends on the order of stuff in >> the link line, but fwiw, what I did was change the customize-intel patch to: >> >> +libvdwxc = os.getenv('EBROOTLIBVDWXC') >> +realfftw = os.getenv('EBROOTFFTW') >> +if libvdwxc and realfftw: >> + include_dirs.append(os.path.join(libvdwxc, 'include')) >> + extra_objects.append(os.path.join(libvdwxc, 'lib', 'libvdwxc.a')) >> + extra_objects.append(os.path.join(realfftw, 'lib', 'libfftw3_mpi.a')) >> + extra_objects.append(os.path.join(realfftw, 'lib', 'libfftw3.a’)) > > OK, I was just playing with the -lxxxx options, but not forcing static > linking by adding the library itself. Maybe that is what is needed, I will > experiment further. > >> >> (ah, I also needed to build libvdwxc with -fPIC) > > I did not do that, as far as I know. How do I specify that in the .eb file? > > Thanks for the suggestions, I will continue to experiment. > > Did you test if the serial test still worked? I cannot get both to work > without crashing, only one at a time :-) > > Best regards > > Jakob > > > >> >> Does this help? >> >> Miguel >> >> [1] since the problem is only in the parallel tests, an alternative would be >> to only use serial fftw in libvdwxc? >> >> >> >>> Or did I misunderstand? >>> >>> Miguel >> >> -- >> Jakob Schiøtz, professor, Ph.D. >> Department of Physics >> Technical University of Denmark >> DK-2800 Kongens Lyngby, Denmark >> http://www.fysik.dtu.dk/~schiotz/ >> >> >> > > -- > Jakob Schiøtz, professor, Ph.D. > Department of Physics > Technical University of Denmark > DK-2800 Kongens Lyngby, Denmark > http://www.fysik.dtu.dk/~schiotz/ > > > -- Jakob Schiøtz, professor, Ph.D. Department of Physics Technical University of Denmark DK-2800 Kongens Lyngby, Denmark http://www.fysik.dtu.dk/~schiotz/
