Performance Analysis and Optimization of the OpenAtom CPAIMD Application

Laxmikant Kale, University of Illinois at Urbana-Champaign

Usage Details

Laxmikant Kale, Eric Bohm, Abhinav Bhatele, Minjung Kim, Nikhil Jain, Cyril Bordage, Eric Mikida, Qi Li, Subhasish Mandal, Harshit Dokania

OpenAtom is a highly scalable implementation of Car-Parrinello Ab Initio Molecular Dynamics, based on Charm++. Under the aegis of our NSF SSI project, this code will be extensively improved and extended with many new features. Key among them will be the implementation of the GW-BSE algorithm for the simulation of excited states. We plan to port and tune our software for the XE6/XK7 architecture to support potential users of this software on that platform. We plan to explore network topology aware placement of spherically cut-off 3D FFT calculations, GPGPU acceleration, and optimal use of hybrid allocations spanning XE6 and XK7 nodes.

http://charm.cs.uiuc.edu/~kale/