High Performance Computing is becoming a fundamental tool for the progress of science and engineering and as such for economic competitiveness. The growing complexity of parallel computers is leading to a situation where code owners and users are not aware of the detailed issues affecting the performance of their applications. The result is often an inefficient use of the...
Life Science developed into one of the largest e-Infrastructure users in Europe, in part due to the ever-growing amount of biological data. At the time of the project, modern drug design typically included both sequence bioinformatics, in silico virtual screening, and free energy calculations, e.g. of drug binding. This development has accelerated tremendously, and has put...
To maximise the scientific output of a high-performance computing system, different stakeholders pursue different strategies. While individual application developers are trying to shorten the time to solution by optimising their codes, system administrators are tuning the configuration of the overall system to increase its throughput. Yet, the complexity of today’s...