GROMACS - Running (efficiently) on HPC

by Hendrik Jung

Friday 13 Mar 2026, 09:00 → 18:00 Europe/Zurich

N100/114 (Center for Scientific Computing, Campus Riedberg, Goethe University)

Learn how to run your molecular dynamics simulations with GROMACS most efficiently on HPC resources, enabling you to make the most of your (compute) time and resources. The hands-on workshop will cover general recommendations for running GROMACS via the SLURM queuing system and on how to best benchmark your simulation system on Goethe HPC systems.

Location: Takes place on Campus Riedberg of Goethe University Frankfurt in room N100/114. Detailed travel instructions will be provided to participants in advance.

Eligibility: Exclusive to members of academic institutions. The organizers reserve the right to revoke non-eligible registrations!

Key Topics:

• GROMACS on HPC: General recommendations and tricks to run GROMACS on HPC via SLURM with a focus on running on Goethe HPC resources.

• Benchmark your system to make the most of your (compute) time and resources. Participants will benchmark molecular systems with differing particle numbers to find the most efficient settings for each system. Participants are invited to bring their own molecular systems or can use standard benchmark systems provided during the workshop.

Prerequisites:

• Proficiency in shell commands

• Basic understanding of molecular dynamics

 

Registration Fee:  None (exclusive to academic institution members)

Organization: Organized by the NHR-SW.

Daily Timings:  9:00–18:00

Language:  English