Compular is a Swedish SME, based in Gothenburg, that develops cutting-edge analysis tools for molecular dynamics simulations. Compular’s new and innovative technology automatically detects, identifies, and analyses the emergent structures and dynamics within materials that give rise to their technologically relevant properties.
CHAMPION is a molecular dynamics analysis software for finding what moves together in atomistic trajectories and analysing the detected structures statistically in a hierarchical and dynamical manner.
Currently the whole simulation and analysis state is kept in memory at all times, making memory requirements a severe limitation on the usefulness of the software. With this access, Compular aims to
- integrate relevant algorithms with an existing Sqlite3 persistence layer to drastically reduce the memory requirements
- re-design algorithms to optimise for parallelizability and run-time performance instead of memory usage, and
- parallelise the algorithms that limit runtime performance the most after the memory footprint has been reduced.
To validate the progress at different stages of this refactoring work, representative use case simulations will be performed and analyzed with the different versions of our software.
ENCCS continues to offer HPC support to SMEs and large businesses by giving training on popular techniques and languages, helping with the application process and also hands-on support with their code. For more information please visit https://enccs.se/industry-public-administration/.