In collaboration with with Max Planck (Carsten Kutzner and Vytautas Gapsys) a poster will be presented, which goes over the 20k simulation runs done last year (Blog post).

An old version of the poster can be found here, so please stop by and check out the new one. :)

Relation to Container-in-HPC¶

MPI was doing the exercice of benchmarking different instances and MPI settings using Spack build binaries on AWS ParallelCluster. Once the benchmark revealed the most promissing configuration (ranks and threads for a given version), we build a container using Spack (spack containerize). Which speaks to how easy containerization of HPC workloads can be...