The Supercomputer MACH-2

Software

• Operating System: SuSE Linux Enterprise Server (SLES12) SP2;  
  Linux Kernel 4.4.103 for AMD64/x86_64
• Intel^® C Compiler 18.0 for Linux (Command: icc)
• Intel^® C++ Compiler 18.0 for Linux (Command: icpc)
• Intel^® Fortran F77 Compiler 18.0 for Linux (Command: ifort)
• Intel^® Fortran90 Compiler 18.0 for Linux (Command: ifort)
• Math Kernel Library (Intel^® MKL) 2018 (Link with: -lmkl=parallel)
• Intel^® Distribution for Python (Powered by Anaconda;  
  supporting Python2.7 & Python3.6)
• CLING C++ Interpreter (CERN)
• Java SE Development Kit (Oracle Corporation)
• LIKWID Tools (FAU Universität Erlangen-Nürnberg)
• MariaDB ColumnStore Database Engine
• SageMath Open-Source Mathematical Software System
• MATLAB (by MathWorks)
• Mathematica (by Wolfram)
• Maple (by Maplesoft)
• GNU R (by the team of The R Project for Statistical Computing)
• GNU Octave (by the team around John W. Eaton)
• PETSc/Tao (Portable, Extensible Toolkit for Scientific Computation);  
  from Argonne National Laboratory
• SLEPc, the Scalable Library for Eigenvalue Problem Computations;  
  from Universitat Politècnica de València
• OpenFOAM (Open Source Field Operation and Manipulation)
• YASARA (Yet Another Scientific Artificial Reality Application; Universität Graz)
• NWChem (Open Source High-Performance Computational Chemistry; Pacific Northwest National Laboratory (PNNL))
• GROMACS (Groningen Machine for Chemical Simulations; Numerische Chemie, Molekulardynamik; Universität Groningen)
• Netgen/NGSOLVE (Open Source High Performance Multiphysics Finite Element software)
• almaBTE (Open Source Parallelized First-Principles Phonon Solver)
• Quantum Espresso (Open Source Codes for Electronic-Structure Calculations and Materials Modeling)
• GPAW (Technical University of Denmark, Density-Functional Theory (DFT) Python Code)
• KNIME Analytics Platform (Open Source Software for Data Science)
• ... actually, any software available for the GNU Linux/x86_64 platform can be used on this machine.

If you require commercially licensed software packages, we will assist you actively in installing and setting up the licensing mechanisms; possibly there is an Open Source source replacement (in order to foster Open Reproducible Research).

Please send your requests to the JKU Scientific Computing Administration for further information.

Software Environment Modules

 
Exemplary Uses

• List available modules:    module avail

  otto@mach2:~>  module avail
  -------------- /usr/share/modules/modulefiles -------------
  MPInside/4.0.0
  mpt/2.11
  mpt/2.16
  ------------- /apps/mf/COMPILER ------------
  intelcompiler/parallel_studio_xe_2018.0.033(default)
  

• Load a module:    module load _theNameOfTheModule_

  otto@mach2:~>  module load intelcompiler
  Module for Intel® C/C++/F77/Fortran90 Compiler 2018.0.033 loaded.
  NB: $MPI*_C{C,XX} defined (to be used in commands mpi{cc,cxx} of mpt).
  otto@mach2:~>  module load mpt/2.11
  

• List loaded modules:    module list

  otto@mach2:~>  module list
  Currently Loaded Modulefiles:
    1) intelcompiler/parallel_studio_xe_2018.0.033
    2) mpt/2.11
  otto@mach2:~>  which mpirun
  /opt/sgi/mpt/mpt-2.11/bin/mpirun
  

• Unload (remove) a module:    module remove _theNameOfTheModule_

  otto@mach2:~>  module remove mpt/2.11 
  otto@mach2:~>  module load mpt/2.16
  otto@mach2:~>  module list
  Currently Loaded Modulefiles:
    1) intelcompiler/parallel_studio_xe_2018.0.033
    2) mpt/2.16
  otto@mach2:~>  which mpirun
  /opt/hpe/hpc/mpt/mpt-2.16/bin/mpirun
  

• Display the short help text for a module:    module help _theNameOfTheModule_

  otto@mach2:~>  module help mpt/2.11
  
  ----- Module Specific Help for 'mpt/2.11' -----
  
  The SGI Message Passing Toolkit (MPT) is an optimized MPI
  implementation for SGI systems and clusters.  See the
  MPI(1) man page and the MPT User's Guide for more
  information.