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Proposing Institution

Institut für Informatik 5, TU München
Project Manager

Nikola Tchipev
Boltzmannstr. 3
85748 Garching
Abstract
Molecular Dynamics (MD) Simulations are becoming an increasingly important tool for industrial applications in the area of Chemical and Process Engineering. ls1-mardyn is one of the first MD codes to specifically target application scenarios in those areas, such as nucleation, nanofluidics, prediction of thermodynamic properties in multi-phase and multi-component scenarios.ls1-mardyn has demonstrated excellent scalability on SuperMUC up to 146016 cores/292032 threads. As part of the Intel Parallel Computing Center Munich, we intend to further optimize the code for execution on the Intel MIC and Haswell architectures and, thus, prepare for the upcoming upgrade of SuperMUC. Emphasis is also placed on improving performance in a distributed-memory environment: strong scalability, I/O and load-balancing are to be further improved.For further details, see Proposal for the establishment of the Intel Parallel Computing Center.

Impressum, Conny Wendler