A large list of the most commonly used HPC software packages is already installed on our clusters and available to our users. However, some restrictions may apply on commercial or licensed software.

Additional software can be installed on demand. Remember to take into account the system requirements and provide us with working building instructions and licenses.

Development software

  • C/C++/Fortran compilers : Intel Parrallel Studio XE Cluster Edition, GCC
  • Message passing libraries : Intel MPI, Open MPI
  • Mathematical libraries : Intel MKL, OpenBLAS, FFTW, MUMPS, GSL, ...
  • Many other libraries : HDF5, NetCDF, Metis, ...
  • Programming languages : Python, Perl, Java

Application software

  • ABINIT, CP2K, OpenMX, QuantumESPRESSO, Gaussian
  • VASP, CHARMM, GAMESS-US, Siesta, Molpro, CPMD
  • Gromacs, LAMMPS, NAMD2
  • Telemac, FINE-Marine
  • Samtools, TopHat, Bowtie, BLAST, MaSuRCA
  • Gurobi
  • Comsol, R, MATLAB, ...

System software

  • Operating system : CentOS 7.X (Leibniz), CentOS 8.X (Vaughan)
  • Resource management and job scheduling : Torque, MOAB (Lelbniz), Slurm (Vaughan)
  • Software management : EasyBuild, Lmod