HPC Service Updates: Easier Access to Perun and AMS Software Now Available on Devana

Open OnDemand: Access Both Supercomputers with Just a Few Clicks

Open OnDemand (OOD), our user-friendly, web-based interface for accessing HPC resources, is now available on Perun as well as Devana.

Open OnDemand makes working with HPC systems much more accessible, especially for users who are less familiar with Linux commands or traditional job submission workflows.

Through a simple browser interface, you can:

• Access both Devana and Perun without the need for an SSH client.
• Submit computational jobs with just a few clicks, using convenient web-based forms.
• Monitor and manage your running and queued jobs.
• Browse, upload, download, and manage files directly through your browser.
• Access interactive applications as they become available.

We are continuously working on expanding the range of applications and features available through Open OnDemand to make your HPC experience even smoother.

We encourage all users to give it a try! Whether you are an experienced HPC user or just getting started, we would love to hear your feedback. If you have suggestions for additional applications, features, or improvements, please let us know. Your input will help us tailor the service to your needs.

For technical information and instructions on running AMS on Devana, visit our AMS user documentation.

Amsterdam Modeling Suite (AMS) Now Available on Devana

We are also pleased to announce that the Amsterdam Modeling Suite (AMS) is now available on the Devana supercomputer.

AMS is a powerful computational chemistry and materials modeling software suite that provides a broad range of simulation methods and tools for studying molecules, materials, and their properties.

Its applications span several research areas, including:

• Computational chemistry: molecular structures, reaction mechanisms, chemical bonding, and reaction pathways.
• Materials science: electronic, structural, and mechanical properties of solids, surfaces, and nanomaterials.
• Catalysis and surface chemistry: catalytic reactions, adsorption processes, and interactions at surfaces and interfaces.
• Molecular dynamics: simulations of atomic and molecular motion, including reactive processes.
• Spectroscopy: prediction and interpretation of molecular and material properties relevant to experimental spectroscopy.
• Energy-related research: modeling of materials and processes relevant to batteries, solar cells, and other energy technologies.

AMS integrates a variety of computational methods, including Density Functional Theory (DFT), semi-empirical quantum chemistry, tight-binding methods, molecular mechanics, and molecular dynamics. Its different modules allow researchers to select methods appropriate to their systems, from detailed electronic structure calculations to simulations of larger and more complex materials.

Interested in Exploring AMS? Let Us Know!

To help researchers make the most of the software, we will arrange a dedicated workshop in cooperation with the AMS developers in the future.

This event will introduce different AMS modules, demonstrate practical workflows, and provide hands-on insights into selecting and applying suitable computational methods for specific research problems.

If you are interested in attending, or have particular topics or modules you would like to explore, please get in touch with our HPC team. Your feedback will help us shape the workshop around users’ interests and research needs.

For technical information and instructions on running AMS on Devana, visit our AMS user documentation.