Atomistic Simulation Center

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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

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.

Get­ting Ac­cess

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