Computational Cluster Programs

How to Run Quantum ESPRESSO on ATS-Hosted Clusters

Please note: on the Hoffman2 cluster the Quantum ESPRESSO executables need to run on a number of tasks multiple of 8

You can use any text editor to create the appropriate input files for Quantum ESPRESSO.

How to Run Quantum ESPRESSO in Batch

To Run Quantum ESPRESSO from the UCLA Grid Portal

Quantum ESPRESSO is not currently available on the UCLA Grid Portal.

To Run Quantum ESPRESSO from the Cluster Head Node using the Queue Scripts

The easiest way to run Quantum ESPRESSO in batch from the head node is to use the queue scripts. See Running a Batch Job on an ATS-Hosted Cluster for a discussion of the queue scripts and how they are used.

The following queue scripts are available for Quantum ESPRESSO:

espresso.q

espresso.queue

espresso.q.parallel

espresso.queue.parallel

they all set up a parallel run for any code in the Quantum ESPRESSO suite of codes.

To Run Quantum ESPRESSO from the Cluster Head Node Using SGE Comands

See Running a Batch Job on an ATS-Hosted Cluster for guidelines to follow to create the required SGE command file. Alternatively, you could create an SGE command file with one of the queue scripts listed above. After saving the command file, you can modify it if necessary. See Commonly-Used SGE Commands for a list of the most commonly used SGE commands.

How to Run Quantum ESPRESSO Interactively

Quantum ESPRESSO is not available interactively.