Hi Christopher, Welcome to EB :)
On Mon, May 25, 2015 at 8:44 AM, Christopher Samuel <[email protected]> wrote: > However, for something as mainstream as GROMACS there doesn't appear to > be a way to build a modern version with the Intel and OpenMPI chain. Actually, we have a intel + openmpi toolchain: iomkl ( see the complete list at https://github.com/hpcugent/easybuild/wiki/Compiler-toolchains ) You can use iomkl-2015.02.eb for example? If you want different version, just make an easyconfig of your own in that toolchain. > The simplest solution I can find is to modify the Intel toolchain > definition thus (and so avoid duplication billions of config files > unnecessarily): We have --try-toolchain to make your life easy. If you want GROMACS, simplify pick the intel toolchain easyconfig and use --try-toolchain=iomkl,2015.02 This will do exactly what the name suggest: use the iomkl toolchain instead of the intel toolchain. The created easyconfig are saved in your repository path. For example: $ eb --dry-run --try-toolchain=iomkl,2015.02 GROMACS-5.0.4-intel-2015a-mt.eb * [ ] $CFG/g/GCC/GCC-4.9.2.eb (module: GCC/4.9.2) * [ ] $CFG/i/icc/icc-2015.2.164-GCC-4.9.2.eb (module: icc/2015.2.164-GCC-4.9.2) * [ ] $CFG/i/ifort/ifort-2015.2.164-GCC-4.9.2.eb (module: ifort/2015.2.164-GCC-4.9.2) * [ ] $CFG/i/iccifort/iccifort-2015.2.164-GCC-4.9.2.eb (module: iccifort/2015.2.164-GCC-4.9.2) * [ ] $CFG/h/hwloc/hwloc-1.10.0-iccifort-2015.2.164-GCC-4.9.2.eb (module: hwloc/1.10.0-iccifort-2015.2.164-GCC-4.9.2) * [ ] $CFG/o/OpenMPI/OpenMPI-1.8.4-iccifort-2015.2.164-GCC-4.9.2.eb (module: OpenMPI/1.8.4-iccifort-2015.2.164-GCC-4.9.2) * [ ] $CFG/i/iompi/iompi-2015.02.eb (module: iompi/2015.02) * [ ] $CFG/i/imkl/imkl-11.2.2.164-iompi-2015.02.eb (module: imkl/11.2.2.164-iompi-2015.02) * [ ] $CFG/i/iomkl/iomkl-2015.02.eb (module: iomkl/2015.02) * [ ] $TMP/tweaked_easyconfigs/bzip2-1.0.6-iomkl-2015.02.eb (module: bzip2/1.0.6-iomkl-2015.02) * [ ] $TMP/tweaked_easyconfigs/zlib-1.2.8-iomkl-2015.02.eb (module: zlib/1.2.8-iomkl-2015.02) * [ ] $TMP/tweaked_easyconfigs/ncurses-5.9-iomkl-2015.02.eb (module: ncurses/5.9-iomkl-2015.02) * [ ] $TMP/tweaked_easyconfigs/libreadline-6.3-iomkl-2015.02.eb (module: libreadline/6.3-iomkl-2015.02) * [ ] $TMP/tweaked_easyconfigs/Tcl-8.6.3-iomkl-2015.02.eb (module: Tcl/8.6.3-iomkl-2015.02) * [ ] $TMP/tweaked_easyconfigs/CMake-3.2.2-iomkl-2015.02.eb (module: CMake/3.2.2-iomkl-2015.02) * [ ] $TMP/tweaked_easyconfigs/libxml2-2.9.2-iomkl-2015.02.eb (module: libxml2/2.9.2-iomkl-2015.02) * [ ] $TMP/tweaked_easyconfigs/SQLite-3.8.8.1-iomkl-2015.02.eb (module: SQLite/3.8.8.1-iomkl-2015.02) * [ ] $TMP/tweaked_easyconfigs/Python-2.7.9-iomkl-2015.02.eb (module: Python/2.7.9-iomkl-2015.02) * [ ] $TMP/tweaked_easyconfigs/Boost-1.58.0-iomkl-2015.02-Python-2.7.9.eb (module: Boost/1.58.0-iomkl-2015.02-Python-2.7.9) * [ ] $TMP/tweaked_easyconfigs/GROMACS-5.0.4-iomkl-2015.02-mt.eb (module: GROMACS/5.0.4-iomkl-2015.02-mt) > The other thing I'm puzzled about is how do we make it more > relaxed about version numbers of packages. For instance it'd > be really nice for it to not care whether it's 1.8.4 (which is > older) or 1.8.5 (which is current but not yet present) or 1.8.6 > (which will be out soon). > > Similarly for GCC, if there is a GCC 4.7.x already installed and > a package wants a slightly older version of 4.7 it would be nice > if it didn't try and rebuild an entire toolchain because that > precise version isn't there. Alas, that is currently not possible. It is on our wish/todo list. Kenneth can correct me but I don't think there is currently somebody working on this. > Am I on the right track with all this? You sure are! Good luck with the new system. Ward -- ir. Ward Poelmans Center for Molecular Modeling Ghent University Technologiepark 903, B-9052 Zwijnaarde Belgium Tel: +32 9 264 65 76 E-mail: [email protected] http://molmod.UGent.be/
