Wel­come to the NHR Atom­ist­ic Sim­u­la­tion Cen­ter

Are you looking for computing resources, how to get access, scientific support and consulting, or workshops and events?

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 mission of the NHR Atomistic Simulation Center is to offer compute resources and services to the researchers at German universities free of charge:

 

 

 

Massive Com­pute Re­sources

The compute 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.

Available Hardware

Here we list a some interesting key hardware of the three centers. Additional information of the other NHR centers can be found at Information for Center Selection. If you are interested, please have a look at How to get access.

NHR Center PC2  

Noctua 2

  • 990 nodes with 2x AMD Milan 7763, 256 GiB memory
  • 66 nodes with 2x AMD Milan 7763, 1 TiB memory
  • 5 nodes with 2x AMD Milan 7713, 2 TiB memory, 34 TB NVME SSDs
  • 32 nodes with 4x NVIDIA A100-40GiB, 512 GiB memory
  • 36 nodes with Xilinx and Intel FPGAs, 512 GiB memory 

 

Next HPC System (in operation from Mai 2025 in addition to Noctua 2)

  • 636 nodes with 2x AMD Turin 9655, 768 GiB memory
  • 48 nodes with 2x AMD Turin 9655, 1.5 TiB memory
  • 27 nodes with 4x NVIDIA H100-94GiB, 768 GiB memory
  • 32 nodes with FPGAs, 768 GiB memory
NHR Center NHR@FAU  

Fritz

  • 992 nodes with 2x Intel Xeon Platinum 8360Y, 256 memory
  • 48 nodes with 2x Intel Xeon Platinum 8470, 1 TiB memory
  • 16 nodes with 2x Intel Xeon Platinum 8470, 2 TiB memory

Alex

  • 44 nodes with 8x Nvidia A40-40GiB, 512 GiB memory
  • 20 nodes with 8x Nvidia A100-40GiB, 1 TiB memory
  • 18 nodes with 8x Nvidia A100-80GiB, 2 TB memory
NHR Center NHR@ZIB  

Lise CPU

  • 948 nodes with 2x Intel Cascade Lake Platinum 9242, 384 GiB memory

  • 32 nodes with 2x Intel Cascade Lake Platinum 9242, 768 GiB memory

  • 2 nodes with 2x Intel Cascade Lake Platinum 9242, 1.5 TiB memory

  • 168 compute nodes  with 2x AMD EPYC 9654, 1.5 TiB memory

Lise GPU

  • 42 nodes with 4x Nvidia A100 80GB HBM memory

  • 8 nodes with 4x Intel Data Center GPU Max 1550 (Ponte Vecchio), 128 GB HBM memory

 

Availability of Software

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

More details can be found at the pages of the centers:

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

Availability of Software

Get­ting Ac­cess

The NHR Alliance offers several different project categories depending on your needs. More details can be found at the compute time page and on the pages of the centers (PC2, NHR@FAU, NHR@ZIB).

We are would be happy to support you with a choice of a suitable project type for your needs of other questions. Simply contact us!

Who can apply for a project: Scientists with a doctoral degree who are member of a German accredited university. In a compute project, non-doctoral scientists can also use the computers.

Project Runtime: one-year or multi-year projects possible

Project Type Purpose What is needed Time to access
NHR-test testing your application, benchmarking short online form 2-3 days
NHR-starter you are new to compute time proposals short online form 2-3 days
NHR-normal typical resource needs online form and project description 3-5 days*, 2-6 weeks for full
NHR-large large resource needs online form and project description 3-5 days*, four calls for proposals per year

(* For an initial preliminary compute contingent. The full compute contingent is granted after a positive scientific peer review.)

Sci­entif­ic Sup­port and In-Depth Sci­entif­ic Con­sult­ing

The easiest way to get in touch with us is via chemistry@nhr-verein.de or physics@nhr-verein.de. (For other scientific areas have a look at the full list of the NHR support.)

The scientific support in the NHR Alliance consists of post-doc level scientists that in addition to the scientific field also are experts in using high-performance computing systems.

We are happy to support you with

  • getting access to compute resources and compute projects
  • installing, configuring, and testing your programs and workflows
  • support with problems and issues in scientific applications
  • improving the efficiency/scalability of computational methods or developing new computational methods
  • exploring new computing architectures for your workload
  • organizing scientific workshops and other scientific events
  • and much more...

Work­shops, Con­fer­ences and Events

The NHR Atomistic Simulation Center has teamed up with the CECAM node “Mathematics and Computation in Molecular Simulation” (DE-MMS) to promote the development and application of computational methods in atomistic and molecular simulation. We are organizing workshops, conferences, symposia, and events for the community.

Upcoming Events:

FIXME Here the functionality from https://www.nhr-verein.de/kurse-und-workshops with the to-be-added category "atomistic simulation"