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OpenAtom: Ab initio Molecular Dynamics for Petascale Platforms.

, , , , and . Parallel Science and Engineering Applications, CRC Press, (2013)

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A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters, and . J. Chem. Phys., 110 (6): 2810--2821 (1999)A novel, scalable algorithm for magnetic recording simulation., , , , and . CE, page 1019-1025. A. A. Balkema Publishers, (2003)A fine grained parallel smooth particle mesh Ewald algorithm for biophysical simulation studies: Application to the 6-D torus QCDOC supercomputer., , and . Comput. Phys. Commun., 177 (4): 362-377 (2007)Performance of a Novel Algorithm for Perpendicular Magnetic Recording Simulation., , , , , and . IPDPS, IEEE Computer Society, (2002)OpenAtom: Scalable Ab-Initio Molecular Dynamics with Diverse Capabilities., , , , , , , , , and . ISC, volume 9697 of Lecture Notes in Computer Science, page 139-158. Springer, (2016)OpenAtom: Ab initio Molecular Dynamics for Petascale Platforms., , , , and . Parallel Science and Engineering Applications, CRC Press, (2013)Error and timing analysis of multiple time-step integration methods for molecular dynamics., , , and . Comput. Phys. Commun., 176 (4): 271-291 (2007)Blue Gene: A vision for protein science using a petaflop supercomputer., , , , , , , , , and 42 other author(s). IBM Syst. J., 40 (2): 310-327 (2001)