D7.2.2: Final Report on Collaboration with Communities

The present document describes the work carried out during the second year of activity of Task 7.2-1IP ”Application Enabling with communities”. Eleven key application codes of value to the main scientific communities at European level were selected for petascaling during the first year of Task 7.2. These applications, emblematic of the major computational disciplines and challenging for the main scientific communities are: GROMACS and DL-POLY for Molecular Dynamics; Quantum ESPRESSO and CP2K, for Material Science; GPAW for Nanoscience; DALTON for Computational Chemistry; EUTERPE for Plasma Physics; the EC-Earth 3 suite for Meteo-climatology, SPECFEM3D for Earth Sciences (earthquakes) and OpenFOAM and Code_Saturne for Engineering and CFD. The enabling and optimization activity started after the selection of the codes and completed at the end of the second year of PRACE-1IP, allowing and reinforcing a long term cooperation with the communities and the owners of the codes. The results of this activity are significant: for some application codes the improvements were integrated in the official distribution releases of the software (i.e. Quantum ESPRESSO, GPAW and DALTON) or in the official version installed at the different PRACE Tier-0 Sites (CP2K, GROMACS, Quantum ESPRESSO). It is worth underlining that in some cases the scalability work allowed specific applications based on these restructured codes to be submitted to the regular access calls in PRACE (e.g. GPAW, Quantum ESPRESSO, GROMACS and CP2K). For some applications the bottlenecks preventing petascaling were identified, analyzed and discussed with the owners of the codes (e.g. Open Foam and EC-Earth 3). In other cases more sustained efforts are required and has been scheduled to continue the work in PRACE-2IP (WP8 and WP9). Task 7.2 issued an effective collaboration with Tasks 7.5 and 7.6 to afford different specific aspects, like hybrid parallelization or large dataset I/O optimization. The cooperation with the structured communities continued and consolidated for a number of subject areas including IS-ENES, for meteo climate, MAPPER, for the communities involved in multi-scale methods, ScalaLife, for the Life Sciences community, and VERCE and EPOS for the seismological community. The activity carried out by Task 7.2 for petascaling applications of interest for scientific communities is summarized in this document and has been documented in detail in 12 white papers from Task 7.2 and others 9 from Tasks 7.5 and 7.6 in collaboration with Task 7.2