From September 29 to October 1, 2025, Paderborn University hosted the International Autumn School on CP2K-GROMACS for Multiscale Atomistic Simulation, brought together more than 40 participants from diverse scientific fields including physics, chemistry, biology, and materials to learn and explore atomistic simulation techniques using CP2K and GROMACS on the cutting-edge High-Performance Computing (HPC) cluster system at Paderborn Center for Parallel Computing (PC2).
In his opening speech, Prof. Christian Plessl, Managing Director of PC2, welcomed the attendees with enthusiasm. "This Autumn School demonstrates the importance of combining expertise in atomistic simulation with high-performance computing," he said. "Our goal is to support and connect these growing communities to push the boundaries of computational science."
The three-day program featured a rich mix of expert-led lectures on CP2K and GROMACS, hands-on tutorials on HPC system at PC2, and a poster session for scientific exchange and networking. The lecture series began with Prof. Helmut Grubmüller from the Max Planck Institute for Multidisciplinary Sciences, who introduced force-field-based molecular dynamics simulation. Dr. Robert Schade followed with an overview of the HPC systems at PC2, preparing participants for hands-on session in molecular dynamics simulation.
Day two shifted focus to quantum-mechanics-based ab-initio molecular dynamics, beginning with an introduction to CP2K by Prof. Thomas D. Kühne from the Center for Advanced Systems Understanding (CASUS). Participants actively engaged in hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) simulations through lectures and practical training using CP2K and GROMACS on HPC clusters. The day concluded with a vibrant poster session featuring 18 selected research presentations, covering topics from advanced simulation methods to applications in complex molecular systems, solid-state materials, and biology. The poster session sparked lively discussions and fostered future collaborations.
Advanced topics, such as post-DFT methods in CP2K, high-performance GPU-accelerated GROMACS simulations, and the MiMiC framework for multiscale atomistic modeling were covered on the final day. A key highlight was a hands-on session where participants executed and optimized GROMACS calculations on the GPU cluster in PC2, gaining practical experience with performance tuning.
The CP2K-GROMACS Autumn School drew significant interest, with over 80 registrations from national and international research communities. On-site participants immersed themselves in lecture series and hands-on training using CP2K and GROMACS on the HPC cluster system at PC2, while online participants joined the lecture sessions remotely, enabling broad participation across Europe. The course materials, including slides, exercises, and selected lecture videos, are available here.
Jointly organized by PC2 and CASUS, and supported by the NHR Alliance, the CP2K-GROMACS Autumn School was offered free of charge to all participants. As a member of the NHR Alliance, PC2 looks forward to building on this success with future events, continuing to support the rapidly evolving field of atomistic simulation.
