By Jiajia Zhou, Friederike Schmid (auth.), Wolfgang E. Nagel, Dietmar H. Kröner, Michael M. Resch (eds.)
This booklet provides the cutting-edge in simulation on supercomputers. major researchers current effects completed on platforms of the excessive functionality Computing middle Stuttgart (HLRS) for the yr 2013. The experiences hide all fields of computational technological know-how and engineering starting from CFD through computational physics and chemistry to laptop technology with a different emphasis on industrially proper purposes. featuring result of one in every of Europe’s major structures this quantity covers a large choice of purposes that convey a excessive point of sustained functionality. The booklet covers the most equipment in excessive functionality computing. Its remarkable leads to reaching maximum functionality for construction codes are of specific curiosity for either the scientist and the engineer. The publication comes with a wealth of colored illustrations and tables of results.
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Additional resources for High Performance Computing in Science and Engineering ‘13: Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2013
Roehm ( ) K. Kratzer A. E. Nagel et al. 1007/978-3-319-02165-2__3, © Springer International Publishing Switzerland 2013 33 34 D. Roehm et al. 1 Introduction Crystals play a role in many applications, from photonic structures to protein structure determination. In the latter case the proteins, charged macromolecules in suspension, need to be crystallized. This requires the careful addition of agents such as crowding polymers or multivalent salts. The optimal amounts differ from protein to protein and need to be determined by trial and error at the moment.
Even for the dense system, the LB doubles the simulation time. The GPU code instead costs only about 20–30 % additional time, which make it much more practical to include hydrodynamics. The reason why the overhead caused by the LB GPU code is so small, is the that the execution of the fluid update and force calculation on the GPU happens simultaneously. In systems Time per integration step in ms Heterogeneous and Homogeneous Crystallization of Soft Spheres in Suspension 10 3 10 2 39 101 10 LV LB GPU LB CPU LV LB GPU LB CPU 0 10-1 16 24 32 48 64 Simulation box length 100 Fig.
86, 2050 (2001) 16. A. Winkler, P. Virnau, K. Binder, in High-Performance Computing in Science and Engineering ’12, ed. E. Nagel et al. (Springer, Berlin, 2013), pp. 29–38 17. G. G. Winkler, G. Gompper, Simulating hydrodynamics of complex fluids: multiparticle collision dynamics coupled to molecular dynamics on massively parallel computers. 004 18. K. J. Block, P. Virnau, A. Tröster, Am. J. Phys. 80, 1099 (2012) 19. D. Deb, A. Winkler, P. Virnau, K. Binder, J. Chem. Phys. , the onset of a phase transition like crystal growth, is a rare event with waiting times in the order of days.