QuantumATK on DARWIN

The VALET package for QuantumATK 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, create a file called ${WORKDIR}/sw/quantum-atk/license-server that contains the appropriate license server path (<port>@<hostname>). The QuantumATK VALET package checks for this license-server file and sets the license 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 or in each job script. The value of the variable is the license server path, e.g.

export SNPSLMD_LICENSE_FILE=<port>@<hostname>

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)

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.