Monica Lamm
Computational Chemistry at the Petascale
(jmu)Apr 2013 - Sep 2013
2012
Graham D. Fletcher, Dmitri G. Fedorov, Spencer R. Pruitt, Theresa L. Windus, and Mark S. Gordon (2012): Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method, Journal of Chemical Theory and Computation, American Chemical Society, Vol 8, Num 1, pp75-79
Humayun Arafat, P. Sadayappan, James Dinan, Sriram Krishnamoorthy, and Theresa L. Windus (2012): Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations Through Resource Sharing Barriers, Institute of Electrical & Electronics Engineers, 2012 IEEE 26th International Parallel and Distributed Processing Symposium, pp285-295, Shanghai, China
PRAC winners represent a range of disciplines
Apr 21, 2010
Petascale Computing Resource Allocations (PRAC awards) from the National Science Foundation allow research teams to work closely with the Blue Waters project team in preparing their codes. The codes and projects address key challenges faced by our society and explore fundamental scientific and engineering problems. These multiyear collaborations include help porting and re-engineering existing applications. In some cases, the teams will build entirely new applications based on new programming models. Current projects—18 representing about 30 institutions—represent a wide range of scientific disciplines. They will drive scientific discovery for years to come.
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