BioExcel-2 deliverable D3.6 – Pre-Exascale showcase calculation and Use Case Final Report

Arno Proeme, Alessandra Villa, Alexandre Bonvin, Vytautas Gapsys, Rodrigo Vargas Honorato, Adam Hospital, Esther Sala, Dmitry Morozov, Gerrit Groenhof, Mirko Paulikat, Paolo Carloni
2022 Zenodo  
This deliverable is an update to the project half-time deliverable D3.3 - Use Case Progress Report. It provides a final report on BioExcel-2's demonstrator research projects (the "Use Cases"), including a pre-exascale showcase calculation performed during the second half of the project. Final reports for each Use Case include a summary of work done, scientific results obtained, software and HPC resources used, and how the work has impacted the community. We demonstrate that the Use Cases serve
more » ... s exemplars of how important challenges in biomolecular modelling and simulation can be tackled effectively using HPC resources and various combinations of the software developed and supported by the CoE. The Use Cases are at the core of demonstrating the impact of BioExcel's science-enabling software development to the benefit of the biomolecular modelling and simulation community. As well as providing valuable scientific results in their own right, they are a rich source of expertise and best practice methodologies which are drawn upon by the Centre to provide support and training to the community and to engage with industry. The pre-exascale showcase calculation (Use Case 5 - UC5), demonstrates the readiness of BioExcel applications GROMACS and PMX to enable state-of-the-art methods to obtain results of equivalent accuracy to leading commercial software, and to do so with unprecedentedly fast turnaround time by using preexascale HPC resources. The simulations involved were performed over a period of 72 hours using 480 nodes / 50k cores - 93% of a 3.5 Pflop/s (peak) supercomputer ("Raven" hosted at MPCDF). This demonstrates the potential for large-scale rapid-turnaround virtual drug screening that would currently take weeks for an individual researcher to perform based on available compute time but which could become routine in the exascale era, with significant potential to massively accelerate drug discovery. Use Cases [...]
doi:10.5281/zenodo.6451260 fatcat:g2qgl4pxdfg2fochnva5jr6y6u