Hands-on workshop: AMS and HPC with SURF – 10 February

On 10 February we will run a hands-on Amsterdam Modeling Suite (AMS) online workshop, together with SURF.

After a short overview of the different computational modules in AMS, we will start with running small jobs on your local laptop or desktop. Depending on interest we will cover topics like geometry optimizations, spectra, reactive molecular dynamics, band structures, etc.

SURF will then introduce the usage of AMS on their HPC and we will learn how to run calculations on their supercomputers, and also when it is wise not to. Remco Havenith will discuss and demonstrate a real-life case study of running (TD)DFT calculations with ADF on SURF’s supercomputers. 

In the afternoon we will further cover specialized topics or case studies depending on the participant interests.

Participants should register with SURF – looking forward to virtually meet you and learn about your research challenges!

Scaling of an ADF hybrid DFT calculation
Key concepts