Several software packages for computer-aided engineering are available on Rivanna.
Some engineering software packages utilize single node, multi-core 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
<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 Rivanna at its page.
Available Engineering Software
To get an up-to-date list of the installed engineering applications, log on to Rivanna 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/19.2
List of Engineering Software Modules
|febio||cae||FEBio is a nonlinear finite element solver that is specifically designed for biomechanics and biophysics applications.|
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/19.2