- A breakthrough in science achieved through high performance computing
- An algorithm or implementation that achieves a significant improvement in scalability or performance
- A novel approach to performance evaluation on a massively parallel architecture.
The PRACE ISC 2013 Award Winner was Wolfgang Eckhardt, TU München, Germany with the paper titled “591 TFLOPS Multi-Trillion Particles Simulation on SuperMUC”.
Wolfgang Eckhardt is a research assistant and Ph.D. student at the chair of Scientific Computing in TUM’s informatics department. He received a diploma in Computer Science from TUM in 2009. His research interests include algorithms and data structures for high performance computing and in particular the implementation and optimization of highly parallel molecular dynamics simulations.
Abstract
Anticipating large-scale molecular dynamics simulations (MD) in nano-fluidics, we conduct performance and scalability studies of an optimized version of the code ls1 Mardyn. We present our implementation requiring only 32 Bytes per molecule, which allows us to run the, to our knowledge, largest MD simulation to date. Our optimizations tailored to the Intel Sandy Bridge processor are explained, including vectorization as well as shared-memory parallelization to make use of Hyperthreading. Finally we present results for weak and strong scaling experiments on up to 146016 Cores of SuperMUC at the Leibniz Supercomputing Centre, achieving a speed-upof 133k times which corresponds to an absolute performance of 591.2 TFLOPS.