Assuming the best: Towards a reliable protocol for resource usage prediction for high-performance computing based on machine learning

• Novel approach for sounder assessment of resource usage prediction in HPC systems. • Comprehensive protocol comprising from data collection to ML models evaluation. • Statistical comparison of tree-based models on a bioinformatics case study. • Multi-targeted evaluation: time, memory, disk, and energy consumption. In High-Performance Computing (HPC) systems, multiple processes simultaneously consume resources such as CPU time, memory, and electrical power, among others. Accurately predicting the resource consumption of a process based on its execution parameters enables more efficient resource allocation, ultimately improving the overall performance of the HPC system. While many studies have explored this topic, fewer explicitly examine the underlying assumptions of their approaches. This work contributes to filling that gap by proposing, experimenting with, and discussing a protocol to approach this problem, covering from the collection of processes footprint data to the experimental evaluation of Machine Learning models based on such data. The reported results of the assessment of this protocol in a case study of the RAxML bioinformatics application on a real supercomputer highlight not only its effectiveness ( R 2 values greater than 0.9 were achieved in most tests) but also the reasonableness of the assumptions considered.