Meet MPCDF: High-Performance Molecular Dynamics Simulations: Getting Good Performance from GROMACS on Raven and Viper

GROMACS is a widely-used molecular dynamics software package and one of the top applications overall in terms of runtime core hours on supercomputers operated by MPCDF. The talk will explore the performance of GROMACS on the current supercomputer duo, Raven and Viper, and present the settings involved in running GROMACS simulations efficiently on CPUs, GPUs, and APUs. The presentation will compare the key performance metrics, including simulated nanoseconds per day and wall-clock hours per nanosecond, to help with the choice of the supercomputer for different types of simulations. By showing real examples and performance data, as well as energy consumption of selected simulation runs, it will help researchers choose the right hardware for their needs.

Meet MPCDF: A seminar of this series is given on the first Thursday of the month, from 15:30 to 16:30, and features a technical talk (ca. 20-30 minutes) about an AI, HPC or data-related topic given by a staff member of the MPCDF. In addition, this meeting offers the opportunity for the users to informally interact with MPCDF staff, in order to discuss relevant kinds of technical topics. Optionally, questions or requests for specific topics to be covered in more depth can be raised in advance via email to training@mpcdf.mpg.de.

Target audience are intermediate to advanced users of MPCDF services as well as computational scientists and software developers of the MPG. Users seeking a basic introduction to MPCDF services are referred to our semi-annual online workshop "Introduction to MPCDF services" (see above) which offers a consistent introduction for new users of the MPCDF.

A registration is not necessary, just use the link on the left which directly connects you to the Zoom room of the event. The explicit connection details are

Meeting ID: 936 3550 3145

Passcode: 622791