World Record Largest Molecular Dynamics Simulation

Problem

One mililiter of water (1 mL) contains more than 10¹⁰ H₂O molecules. How many molecules can be simulated on the largest supercomputers today?

Contributions

• Introduced
  • OpenMP in the whole code base
  • SIMD wrappers
  • overlapping of MPI collectives
• 27% more molecules
• 43% faster weak scaling
• 146% faster strong scaling
• 256-bit SIMD vectorization

Outcomes

• First simulation of 2 × 10¹⁰ molecules
• Total of 344,064 threads in parallel
• 1.3 PFLOP/sec, 0.67 PBytes RAM
• Award from the President of Bulgaria

Publication

Nikola Tchipev, Steffen Seckler, Matthias Heinen, Jadran Vrabec, Fabio Gratl, Martin Horsch, Martin Bernreuther, Colin W. Glass, Christoph Niethammer, Nicolay Hammer, Bernd Krischok, Michael Resch, Dieter Kranzlmüller, Hans Hasse, Hans-Joachim Bungartz, and Philipp Neumann. TweTriS: Twenty Trillion-atom Simulation. The International Journal of High Performance Computing Applications, 33(5):838–854, 2019.

Official link: sagepub.com. Available from researchgate.net.