The center’s systems run software licensed by the center and by user groups. The center is currently evaluating its software services with a view to expansion. Some of the key software packages installed on Opunita are broadly categorized by domain in the list below.

Scheduler: Slurm

Physical Sciences: AmberBBCPBowtie 2, CUDA, GromacsLAMMPS, NETCDF, NWCHEM, R, TopHat, QUANTUM ESPRESSO

Engineering: OpenFOAM

Visualization: Paraview, Visit

LibrariesGSL, boost, HDF5, FFTW

Development Tools: Intel_compiler, Matlab, PGI, OpenMPI, Python, hwloc