Objective Molecular simulation has become a standard tool for studying the function of biomolecules, such as proteins, nucleic acids and lipids. Due to increasing computer power and decreasing length scales in engineering, molecular simulation is also increasingly used in microfluidics and the study of, for instance, small water droplets. All these applications would benefit strongly from simulations that are several orders of magnitude longer than the current state of art. Although currently Moore's law still holds, the performance of processor cores no longer doubles every 18 months, but rather the number of cores increases. Therefore to improve the performance and to scale to a million cores, each core should do less work. With the classical single-program multiple-data parallelism the communication time will quickly become a bottleneck. To advance the molecular simulation field and efficiently use upcoming million core computers, a switch to multiple-program multiple-data parallelism (MPMD) is required. Domain decomposition should be applied over the nodes, whereas within a node MPMD parallelism should be used. This requires workloads being divided and dispatched efficiently to different threads. To hide the communication times, calculation should be overlapped with communication. Because simulation time steps will soon take in the order of 100 microseconds, global communication will become a bottleneck. However,global communication is required for, among other things, full electrostatics algorithms. Thus new algorithms need to be derived to ensure parallel scaling. Only with such efforts we will be able to fully utilize the potential of upcoming hardware to solve current and future scientific problems. Fields of science natural sciencesphysical sciencesclassical mechanicsfluid mechanicsmicrofluidicsnatural sciencesbiological sciencesbiochemistrybiomoleculesnucleic acidsnatural sciencesbiological sciencesbiochemistrybiomoleculesproteinsnatural sciencesbiological sciencesbiochemistrybiomoleculeslipidssocial scienceslaw Programme(s) FP7-IDEAS-ERC - Specific programme: "Ideas" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) Topic(s) ERC-SG-ID1 - ERC Starting Grant Interdisciplinary Panel Call for proposal ERC-2010-StG_20091028 See other projects for this call Funding Scheme ERC-SG - ERC Starting Grant Host institution KUNGLIGA TEKNISKA HOEGSKOLAN EU contribution € 899 448,00 Address BRINELLVAGEN 8 100 44 Stockholm Sweden See on map Region Östra Sverige Stockholm Stockholms län Activity type Higher or Secondary Education Establishments Principal investigator Berk Hess (Dr.) Administrative Contact Monica Thorén (Ms.) Links Contact the organisation Opens in new window Website Opens in new window Total cost No data Beneficiaries (1) Sort alphabetically Sort by EU Contribution Expand all Collapse all KUNGLIGA TEKNISKA HOEGSKOLAN Sweden EU contribution € 899 448,00 Address BRINELLVAGEN 8 100 44 Stockholm See on map Region Östra Sverige Stockholm Stockholms län Activity type Higher or Secondary Education Establishments Principal investigator Berk Hess (Dr.) Administrative Contact Monica Thorén (Ms.) Links Contact the organisation Opens in new window Website Opens in new window Total cost No data
