Skip to main content »

Trinity College Dublin

Chemistry

Introduction

TCHPC runs and maintains advanced computing, storage and visualisation facilities that can be of significant benefit to researchers in Computational Chemistry.

How can TCHPC help researchers in Chemistry?

TCHPC can assist engineering researchers through the provision of research services that include access to:

  • Compute facilities
  • Storage and data management facilities
  • Visualisation facilities
  • Dedicated human support for the above facilities

For me detailed information on resource allocation please read our section on resource allocation or email ops@tchpc.tcd.ie and request an appointment to discuss your needs.

Using HPC facilities

Getting an account

Before you can use our systems you must apply for a TCHPC account: https://www.tchpc.tcd.ie/support/apply/

How do I access the TCHPC Clusters?

You can access our system from your desktop PC (we support access from Windows, Mac, Linux, Unix). Access to our facilities is via the secure shell program. Please read our section on logging in via SSH.

Running Software on TCHPC Clusters

All three HPC clusters are configured to run applications from computational Chemistry. Codes available include , Gaussian, Material Studio, NWChem, Quantum Espresso and VASP. Some of this software is only available through license agreements.

If there's a piece of software that you'd like to run that's not on this list, or if you suspect you need access to a piece of software held under license, please contact us.

How do I run batch jobs?

Workflows for computational chemistry normally involve running applications in batch mode. See here for details on how to SLURM resource manager, including how to create batch scripts.

How do I run interactive jobs?

See here for details on how to run interactive jobs.

More information and feedback

We are constantly monitoring our operations to ensure that we provide our user community with the most cost effective high standard services. Therefore, it is important that we receive feedback from the computational chemistry community to ensure that our systems and services are adequately provisioned. Please contact us (at ops at tchpc dot tcd dot ie) if you have any feedback or if you require more information.


Last updated 19 May 2010Contact TCHPC: info | support.