Íñigo Aréjula-Aísa

Petter Sandås, Sergio Iserte, Íñigo Aréjula-Aísa et al.

Static resource allocations in high-performance computing (HPC) lead to inefficiencies for time-varying workloads, causing idle resources, queue delays, and higher node-hour costs. The Dynamic Management of Resources (DMR) middleware enables MPI process malleability in Slurm via a simple API decoupled from scheduler internals. In this work, we integrate DMR into the GROMACS molecular dynamics engine to obtain a malleable variant that can dynamically adapt its MPI process count by combining communication-efficiency-aware reconfiguration with GROMACS' native checkpoint/restart mechanism. We evaluate this design on the MareNostrum~5 supercomputer, comparing dynamic runs against static executions and quantifying reconfiguration overheads, time-to-solution, and node-hour savings for bursty GROMACS workloads.

Petter Sandås, Íñigo Aréjula-Aísa, Sergio Iserte et al.

High-performance computing (HPC) systems are increasingly exploring dynamic resource management and malleable MPI applications to better adapt to heterogeneous architectures, fluctuating workloads, and energy constraints. However, the correctness of the libraries that support these techniques is often evaluated through ad hoc experiments that can be difficult to reproduce and maintain. This article introduces methodology for testing dynamic resource management frameworks that combines a taxonomy of tests for MPI malleable libraries with an HPC-oriented continuous integration (CI) ecosystem. The taxonomy structures functional and non-functional tests at both component-integration and system levels. The CI ecosystem instantiates this taxonomy in a containerized virtual cluster enabling automated validation. The approach is instantiated and evaluated using the Dynamic Management of Resources (DMR) framework as a representative case study. Results show that the proposed methodology improves early fault detection, simplifies maintenance under evolving dependencies, and transfers to other malleability solutions that expose analogous primitives for initialization, readiness checking, and reconfiguration.