Atomistic Simulation Center

Our offer provides researchers at German universities with free access to computing resources and support

Overview

What is the NHR Atom­ist­ic Sim­u­la­tion Cen­ter?

The NHR Alliance (Nationales Hochleistungsrechnen) bundles the resources and competencies of university high-performance computing and makes them available to scientists at German universities free of charge. The NHR Atomistic Simulation Center (NHR ASC) is an association of three NHR Centers that are especially dedicated to atomistic simluation and condensed-matter physics in general:

  • the NHR Center PC² in Paderborn,
  • the NHR Center NHR@FAU in Erlangen, and
  • the NHR Center NHR@ZIB in Berlin.

Available hardware

Massive compute resources

The computing systems of the three NHR centers in the NHR Atomistic Simulation Center are tailored for computations in atomistic simulations, quantum chemistry, solid-state physics, and condensed-matter physics in general. Examples are:

  • fast interconnects for large parallel calculations for example for linear-scaling DFT,
  • nodes with large main memory for example for quantum chemistry calculations,
  • or GPUs for example for molecular dynamics simulations or machine learning training.

Have a look at the hardware of our three NHR centers:

NHR@FAU | PC² | NHR@ZIB.

Available software

Software for atomistic simulation

All systems of the NHR Atomistic Simulation Center have a wide array of software available for use, including examples such as 

  • Quantum Chemistry: GAUSSIAN, ORCA, GAMESS, TURBOMOLE, NWChem, and others
  • Solid-State Physics: VASP, Quantum ESPRESSO, CP2K, SIESTA, GPAW, and others
  • Molecular Dynamics: GROMACS, LAMMPS, Amber, NAMD, and others

Have a look at the software of our three NHR centers that can be found on their webpages:
PC² | Chemistry | PC² | Physics | NHR@FAU | NHR@ZIB

The scientific support is always happy to install additional programs or new versions for you.

Get started