Computing Cluster

The high performance computing (HPC) cluster at Tyndall has recently been upgraded to 4,000 cores with a significant increase in performance. It is a heterogeneous system that runs many modelling codes in parallel to allow a significant scale of modelling across multiple scales.

Description

High Performance Computing Cluster

The high performance computing (HPC) cluster at Tyndall has recently been upgraded to 4,000 cores with a significant increase in performance. It is a heterogeneous system that runs many modelling codes in parallel to allow a significant scale of modelling across multiple scales.

Keywords
Modelling of chemistry, materials, surfaces and interfaces for Atomic Layer Deposition, Passivation, Doping, Defects


Specifications
4,000 CPU cores
Nodes of 48, 64 or 96 cores
AMD and Intel CPUs
High RAM (192 – 256 GB / node)
120 TB storage
Intel 2019 compiler suite (Fortran, C)
Python
PBS queue system
MPI and OpenMP
Software: VASP (if applicant has a licence), Quantum Espresso, ABINIT, Gulp

Ascent+ facility
Tyndall

Platform Technologies

  • Nano for Quantum Technologies
  • Disruptive Devices

Key Enabling Technologies

  • Modelling / Databases

Typical Application

Modelling of atomic layer etching (ALE) is beginning to take off, giving new insights into the chemistry of this process and contributing to growing its application in device processing. Using the Tyndall HPC cluster, we have explored the modelling of ALE of oxides and metals. In 2020, we published two papers on this topic, enabled by access to the HPC cluster: [DOI: 10.1021/acsami.0c06628] and [DOI: 10.1021/acs.chemmater.9b05021]

Publications

Additional information

Key Enabling Capability

Modelling / Databases

Platform Technology

Disruptive Devices, Nano for Quantum Technologies

Facility

Tyndall