The computational cluster of the Physical Chemistry Institute (ICP) is a semi-delocalized and heterogeneous computational cluster with over 1000 CPU cores and 5 GPU accelerators that provides a versatile testing, code development, and production platform for quantum chemistry calculations and molecular simulations. It uses multiple networks including a fast 100 Gbps network, secure connections, a high-performance file system and a backup system. Several quantum chemistry and molecular dynamics codes and an extensive set of mathematical libraries are installed, as well as environments for various machine learning code applications. This computational cluster is open to external users as part of scientific collaborations.

It complements the computational resources available to ICP researchers at regional (mesocentre Université Paris-Saclay), national (GENCI), and international (Canada) supercomputing centers. The cluster’s software environment mirrors as much as possible the software stacks available at other high-performance computing centers to facilitate the seamless transfer of computational workflows developed by ICP researchers to aforementioned facilities for scaled-up production runs.