Bringing MD Simulations and Experiments Together

Keyvisual image main
Stress-strain-curves for five different sizes of the single crystalline aluminum crystal. The size of each color in z direction is indicated. Image: University of Stuttgart

Although MD is a widely used and accepted method, there is often the need of comparison to experiment to validate the reliability of the findings. The development of supercomputers as well as the optimization of the used simulation code led to enormous changes in the achievable dimensions. Nevertheless, the simulation of an aluminum cube of 1 µm side length would contain about 60 billion atoms. To simulate this for a duration of 1 µs simulated time, with time step 1 fs, it would take 47,248 core years on a Cray XT5 system, based on the 1.49e-6 sec/atom/time step determined at the benchmark on the LAMMPS webpage.

Read the complete user research report at the Gauss Centre for Supercomputing.

Principal Investigator

Martin Hummel

University of Stuttgart