QuantumATK on DARWIN

Use vpkg_versions quantum-atk to see a list of all available versions of QuantumATK installed on DARWIN. For example

$ vpkg_versions quantum-atk
 
Available versions in package (* = default version):
 
[/opt/shared/valet/2.1/etc/quantum-atk.vpkg_yaml]
quantum-atk           Atomistic Simulation Software
* 2023.12             version 2023.12 for Linux (with bundled MPI)
  2023.12:system-mpi  version 2023.12 for Linux (no bundled MPI)

The VALET package for Quantum ATK is available to everyone on DARWIN, however QuantumATK requires user(s) to purchase a license and setup a license server to actually use the software.

This requires some amount of setup for each workgroup in order to use QuantumATK on DARWIN. If access should be available to everyone in the workgroup:

1. Create a file called ${WORKDIR}/sw/quantum-atk/license-server
2. Add the appropriate license server path (<port>@<hostname>) to that file

The Quantum ATK VALET package checks for this license-server file and sets the SNPSLMD_LICENSE_FILE environment variable to its content. Storing the license-server file in the ${WORKDIR} directory limits access to member of the workgroup.

If only individual workgroup users are allowed to use the software, then each user must set the SNPSLMD_LICENSE_FILE environment variable either in:

• the ~/.bashrc file
• each job script

The value of the variable is the license server path, e.g.

export SNPSLMD_LICENSE_FILE=<port>@<hostname>

A job script template is available at /opt/templates/slurm/applications/quantum-atk.qs for execution of ATK Python scripts. Users should make a copy of this template and edit according to each job. Execution of several ATK example jobs can be found in /opt/shared/quantum-atk/examples.