Enabling and scaling biomolecular simulations of 100 million atoms on petascale machines with a multicore-optimized message-driven runtime.

Chao Mei Yanhua Sun Gengbin Zheng Eric J. Bohm Laxmikant V. Kalé James C. Phillips Chris Harrison Enabling and scaling biomolecular simulations of 100 million atoms on petascale machines with a multicore-optimized message-driven runtime. 61 2011 SC http://doi.acm.org/10.1145/2063384.2063466 conf/sc/2011 db/conf/sc/sc2011.html#MeiSZBKPH11