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NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations.

, , , , , , , , , , and . Comput. Phys. Commun., 181 (9): 1477-1489 (2010)

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On eliminating synchronous communication in molecular simulations to improve scalability., and . Comput. Phys. Commun., 184 (12): 2634-2640 (2013)A fast scalable implicit solver for nonlinear time-evolution earthquake city problem on low-ordered unstructured finite elements with artificial intelligence and transprecision computing., , , , , , , , , and 2 other author(s). SC, page 49:1-49:11. IEEE / ACM, (2018)Load balancing of molecular dynamics simulation with NWChem., and . IBM Systems Journal, 40 (2): 328-341 (2001)NWChem., , , , , , and . Encyclopedia of Parallel Computing, Springer, (2011)Scalable PGAS Metadata Management on Extreme Scale Systems., , and . CCGRID, page 103-111. IEEE Computer Society, (2013)Northwest Trajectory Analysis Capability: A Platform for Enhancing Biophysics Analysis., , , , , , , , , and 1 other author(s). BIOCOMP, page 558-562. CSREA Press, (2008)Molecular Models to Emulate Confinement Effects on the Internal Dynamics of Organophosphorous Hydrolase., , , , and . BSB, volume 5167 of Lecture Notes in Computer Science, page 68-78. Springer, (2008)DCPM Introduction., , and . IPDPS Workshops, page 2007. IEEE, (2011)A Multiprotocol Communication Support for the Global Address Space Programming Model on the IBM SP., , and . Euro-Par, volume 1900 of Lecture Notes in Computer Science, page 718-728. Springer, (2000)NWChem: New Functionality., , , , , , , and . International Conference on Computational Science, volume 2660 of Lecture Notes in Computer Science, page 168-180. Springer, (2003)