PETASCALE BIOMOLECULAR SIMULATION

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. The Resource is preparing both software and hardware to utilize the NSF-funded IBM Blue Waters sustained petascale computing system to be installed on campus in 2011. A NAMD [1] simulation of 100 million atoms is specified as an acceptance test for the machine, resulting in unprecedented levels of assistance in preparing NAMD to run reliably and efficiently.