Specification and software

Hardware specification

Compute nodes

The cluster consists of the following hardware:

  • 90 standard compute nodes, each containing 168 cores (two 2.25GHz 84-core AMD Broadwell (EPYC 9634 Zen 4 Genoa) processors), between 128GB and 1.5TB of memory and 1.7TB scratch disk. Two nodes are equipped with two NVidia Tesla V100 GPU processors each.
  • 2 high-memory nodes, each containing 2TB memory. Otherwise similar to standard compute node.
  • 1 very-high-memory node, containing 4TB memory. Otherwise similar to standard compute node.

Storage

2PB of shared disk are available as home and scratch space via the parallel GPFS file system. In addition, there is 100TB fast flash storage for I/O dependent applications (also GPFS).

Network

All components are linked via HDR100 Infiniband (HDR200 for the GPU nodes) and Gigabit Ethernet.

Available software

A variety of application software is installed on hypatia. The following is an incomplete list. If you require a package that is currently not installed, you can either request it to be installed, or install or compile your own software.

It is your responsibility to ensure that your use of kennedy and any software installed on it is legal and covered by the license of this software, in addition to being ethical and for the purposes of your research.

Materials Science

CASTEP

CASTEP is a plane-wave DFT code to calculate material properties, including NMR parameters.

License: Free for academic use, but requires license at research group level. Please "buy" a license from STFC.
Installed versions: 24.1 and 20.11
Example batch job: /usr/local/examples/job-castep

Molecular Quantum Chemistry

Gaussian

Gaussian is a quantum chemistry code for molecular systems. It also includes molecular mechanics methods and some functionality for periodic systems.

License: St Andrews site license for academic use
Installed version: Gaussian 16, Revision C.01
Example batch job: /software/examples/job-g16

ORCA

ORCA is another quantum chemistry code for molecular systems. It offers a wide variety of methods using particularly efficient RI (resolution of the identity) approximations.

License: Free for academic use, but requires registration at the ORCA Forum.
Installed versions: 6.0.1 and 5.0.4
Example batch job: /software/examples/job-orca