Enhancing Simulation Efficiency on GPUs - NSCC Singapore’s November Workshop

NSCC Singapore recently hosted a GROMACS workshop for scientists and researchers seeking to optimise their molecular simulations on GPUs. The session, attended by 16 participants from various universities and research institutes, focused on enhancing users’ proficiency in utilising GPU and HPC resources efficiently. Participants explored GROMACS options, environment setups, software versions, and containerisation while comparing CPU and GPU performance on A100 and H100 GPUs. Scalability based on atom counts was another key discussion area, providing valuable insights for attendees.

A newly introduced Slack channel facilitated real-time communication during the workshop and served as a platform for ongoing engagement. Many participants found it particularly useful for collaboration and follow-up discussions. Feedback highlighted the value of learning about environmental variables, even for experienced users, and survey responses showed strong interest in more workshops of this nature, emphasising the importance of building expertise in optimising computational resources.

NSCC Singapore regularly holds training and engagement workshops for users and the HPC community in Singapore. Be sure to check our Events page for updates on upcoming user workshops!