Overview

Several software packages for computer-aided engineering are available on the UVA HPC system.

General considerations

Some engineering software packages utilize single node, multicore or multi-node MPI for parallel execution. Accordingly, the Slurm job scripts should contain either of the following two SBATCH directives:

Single Node Multi-Core

#SBATCH -N 1                    # request single node
#SBATCH --cpus-per-task=<X>     # request X multiple cpu cores

Replace <X> with the actual number of cpu cores to be requested.

Multi Node MPI

#SBATCH -N <M>                  # request M nodes (replace with a number)
#SBATCH --ntasks-per-node=<L>   # request L MPI processes per node

You should launch your program with srun as the MPI executor, for example for Quantum Espresso

srun pw.x -in mymol.in

Please see the page of the particular package you wish to use for more details.

VASP Users
The Vienna Ab-Initio Simulation Package, is licensed by individual groups and we do not have a common installation. We have basic instructions for building VASP on the HPC system at its page.

Available Engineering Software

To get an up-to-date list of the installed engineering applications, log on to UVA HPC and run the following command in a terminal window:

module keyword cae

To get more information about a specific module version, run the module spider command, for example:

module spider ansys

List of Engineering Software Modules

Module	Category	Description

Using a Specific Software Module

To use a specific software package, run the module load command. The module load command in itself does not execute any of the programs but only prepares the environment, i.e. it sets up variables needed to run specific applications and find libraries provided by the module.

After loading a module, you are ready to run the application(s) provided by the module. For example:

module load ansys