Computational Cluster Programs

How to Run Q-Chem on ATS-Hosted Clusters

You can use any text editor to make the appropriate input files for Q-Chem.

How to Run Q-Chem in Batch

To Run Q-Chem from the UCLA Grid Portal

To run Q-Chem in batch from the UCLA Grid Portal click on the Job Services tab. Then click on Applications. If you have access to a cluster that has Q-Chem installed, you can run it on that cluster. Otherwise, you can always run Q-Chem as a pool application.

For Q-Chem you can either provide an input file or interactively fill out a form and have the Grid Portal create the input file for you.

To Run Q-Chem from the Cluster Login Node using the Queue Scripts

The easiest way to run Q-Chem in batch from the login 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 Q-Chem:

qchem.q

Runs in parallel.

qchem.q.parallel

Runs in parallel.

To Run Q-Chem from the Cluster Login 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 Q-Chem Interactively

Q-Chem is not available interactively.