RSSEL’s Multi-scale Computational Irradiation Surface Science team was invited to present highlights from their research that leveraged Blue Waters petascale supercomputer at the National Center for Supercomputing Applications (NCSA).
Massive-scale atomistic simulations used while developing directed irradiation synthesis of ordered nanodots and other nanostructures are necessary to address knowledge gaps in existing theories of nanopattern formation and growth.
The work completed involved conducting MD simulations of 3 million atoms for nearly 50 million time steps. On a conventional supercomputing cluster this would take multiple years to complete. Production runs on Blue Waters were able to simulate up to 10 million time steps on 128 nodes in just 48 hours, allowing the majority of the production runs to be completed in less than two months actual time. The 2016 Blue Waters report highlights RSSEL’s work on page 96, and complete research results were published in the journal Nucl. Instrum. Methods Phys. B in April 2017: Massive-scale molecular dynamics of ion-irradiated III–V compound semiconductors at the onset of nanopatterning