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Scientists Achieve World's Largest Molecular Dynamics Simulation

Principal Investigator: Wolfgang Eckhardt, Institut für Informatik, Technische Universität München (Germany)
HPC Platform: SuperMUC of LRZ

Molecular Dynamics (MD) Simulation has become a recognized tool in engineering and natural sciences, complementing theory and experiment. Despite its development for over half a century, scientists still quest for ever larger and longer simulation runs to cover processes on greater length and time scales. Due to the massive parallelism MD typically exhibits, it is a preeminent task for high-performance computing. Thanks to the vast computing power of GCS system SuperMUC, installed at LRZ Garching, a new world record in molecular dynamics simulation of particles was achieved. A team of scientists from the LRZ, HLRS, Technische Universität München, the laboratories of Thermodynamics at Technische Universität Kaiserslautern and Universität Paderborn were able to simulate the behaviour of more than four trillion (4.125*1012) particles, which is a four-fold increase over the previous record.

Scientists Achieve Largest Molecular Dynamics SimulationCopyright: SCCS, TU München

Scenario with a heterogeneous particle distribution as it occurs in the simulation of nucleation (with help from LRZ application support).

Scientists Achieve Largest Molecular Dynamics SimulationCopyright: SCCS, TU München

FLOPS measured for strong and weak scaling experiment.

Full article in inSiDE, Vol. 11 No. 1

Scientific Contact:

Dipl.-Inf. Wolfgang Eckhardt
Institut für Informatik, TU München
Boltzmannstr. 3, D-85748 Garching b. München

September 2013