Scientists Achieve World's Largest Molecular Dynamics Simulation

Principal Investigator:
Wolfgang Eckhardt

Institut für Informatik, Technische Universität München (Germany)

Local Project ID:

HPC Platform used:
SuperMUC of LRZ

Date published:

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.

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
e-mail: eckhardw [@]

September 2013

Tags: LRZ Materials Science