The 2017a toolchains on the UAntwerp clusters

Important changes

The 2017a toolchain is the toolchain that will be carried forward to Leibniz and will be available after the operating system upgrade of Hopper. Hence it is meant to be as complete as possible. We will only make a limited number of programs available in the 2016b toolchain (basically those that show much better performance with the older compiler or that do not compile with the compilers in the 2017a toolchains).

Important changes in the 2017a toolchain:

• The Intel compilers have been installed in a single directory tree, much the way Intel intends the install to be done. The intel/2017a module loads fewer submodules and instead sets all required variables. The install now also contains the Thread Building Blocks (TBB), Integrated Performance Primitives (IPP) and Data Analytics Acceleration Library (DAAL). All developer tools (debugger, Inspector, Advisor, Vtune Amplifier, ITAC) are enabled by loading the inteldevtools/2017a module rather than independent modules for each tool. More information is available on the documentation page on the Intel compilers @ UAntwerp.

• The Python install now also contains a number of packages that previously where accessed via separate modules:

  • matplotlib, so there is no longer a separate module to load matplotlib.

  • lxml

• The R install now also contains a selection of the Bioconductor routines, so no separate module is needed to enable the latter.

• netCDF is now a single module containing all 4 interfaces rather than 4 separate modules that installed each interface in a different directory tree (three of which all relied on the module for the fourth). This should ease the installation of code that uses the netCDF Fortran or one of the C++ interfaces and expects all netCDF libraries to be installed in the same directory.

We will skip the 2017b toolchain as defined by the VSC as we have already upgraded the 2017a toolchain to a more recent update of the Intel 2017 compilers to avoid problems with certain applications.

Available toolchains

There are currently three major toolchains on the UAntwerp clusters:

• The Intel toolchain, which includes the Intel compilers and tools, matching versions of the GNU compilers, and all software compiled with them.

  • UAntwerp Intel toolchains
    • Compilers
    • Debuggers
    • Libraries
      • Math Kernel Library (MKL)
      • Integrated Performance Primitives (IPP)
      • Threading Building Blocks (TBB)
      • Data Analytics Acceleration Library (DAAL)
    • Code and performance analysis
      • VTune Amplifier XE
      • ITAC - Intel Trace Analyzer and Collector
      • Advisor
      • Inspector

• The FOSS toolchain, built out of open-source components. It is mostly used for programs that don’t install with the Intel compilers, or by users who want to do development with Open MPI and other open-source libraries. The FOSS-toolchain has a number of subtoolchains: Gompi, GCC and GCCcore, and some programs are installed in these subtoolchains because they don’t use the additional components that FOSS offers.

  • The foss/2017a toolchain and its subtoolchains on the UAntwerp clusters
    • Foss toolchain
    • Gompi
    • GCC
    • GCCcore

• The system toolchain (centos7), containing programs that only use system libraries or other tools from this toolchain.

  • The system toolchain on the UAntwerp clusters (for CentOS 7)

The tables below list the last available module for a given software package and the corresponding version in the 2017a toolchain. Older versions can only be installed on demand with a very good motivation, as older versions of packages also often fail to take advantage of advances in supercomputer architecture and offer lower performance. Packages that have not been used recently will only be installed on demand.

Several of the packages in the system toolchain are still listed as on demand since they require licenses and interaction with their users is needed before we can install them.