High performance computing for simulation of complex phenomena
October 11 @ 10:00 - October 15 @ 18:00
Methods for simulating complex phenomena are increasingly becoming an accepted mean of pursuing scientific discovery. Especially in molecular sciences, simulation methods have a key role. They allow to perform virtual experiments and to estimate observables of interest for a wide range of complex phenomena such as proteins conformational changes, reactions and protein-ligand binding processes. Means to achieve these goals are continuum modeling (e.g. Poisson-Boltzmann equation1), meso-scale methods2 or more accurate full atomistic simulations either classical3 or at quantum level of theory4. All these techniques have the common requirements of solving complex equations that call for adequate computing resources.
Modern computing units are inherently parallel machines where multiple multi-core CPUs often paired with one or many accelerators such as GPUs or, more recently, FPGA devices. In this context, High performance computing (HPC) is the computer science discipline that specifically addresses the task of optimizing the performance of software through code refactoring, single/multi thread/process optimization. Despite several excellent codes already exist, the requirement of properly accelerating simulative codes is still compelling with several engines not leveraging the actual capabilities of current architectures.
The aim of this E-CAM Extended Software Development Workshop (ESDW) is to introduce the participants to HPC through frontal lessons on computer architectures, applications and via hands-on sessions where participants will plan a suitable optimization strategy for one of the selected codes and start optimizing its performance.
This ESDW will thus focus on the technological aspects in HPC optimization/parallelization procedures. It will take place in Genoa, town where the Italian Institute of Technology is located. The venue will be hotel Tower Genova Airport Hotel & Conference Center, and the workshop will last one week (5 days ).