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This method combines the implicitly restarted Lanczos algorithm with a state-of-art parallel sparse direct solver to compute a set of low frequency vibrational modes for molecular systems containing tens of thousands of atoms. Although the original motivation for developing such a scheme was to overcome memory limitations on traditional sequential and shared memory machines, our computational experiments show that with a careful parallel design and data partitioning scheme one can achieve scalable performance on lightly coupled distributed memory parallel systems. In particular, we demonstrate performance enhancement achieved by using the latency tolerant \u201cselective inversion\u201d scheme in the sparse triangular substitution phase of the computation.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.1177\/109434200201600404","type":"journal-article","created":{"date-parts":[[2017,7,14]],"date-time":"2017-07-14T16:52:15Z","timestamp":1500051135000},"page":"409-424","source":"Crossref","is-referenced-by-count":1,"title":["Large-Scale Normal Coordinate Analysis on Distributed Memory Parallel Systems"],"prefix":"10.1177","volume":"16","author":[{"given":"Chao","family":"Yang","sequence":"first","affiliation":[{"name":"National Energy Research Scientific Computing Center, Lawrence Berkeley National Laboratory, Berkeley, Usa"}]},{"given":"Padma","family":"Raghavan","sequence":"additional","affiliation":[{"name":"Department Of Computer Science & Engineering, The Pennsylvania State University, University Park, Usa"}]},{"given":"Lloyd","family":"Arrowood","sequence":"additional","affiliation":[{"name":"Computer Science & Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Usa"}]},{"given":"Donald W.","family":"Noid","sequence":"additional","affiliation":[{"name":"Chemical & Analytical Science Division, Oak Ridge National Laboratory, Oak Ridge, Usa"}]},{"given":"Bobby G.","family":"Sumpter","sequence":"additional","affiliation":[{"name":"Chemical & Analytical Science Division, Oak Ridge National Laboratory, Oak Ridge, Usa"}]},{"given":"Robert E.","family":"Tuzun","sequence":"additional","affiliation":[{"name":"Department Of Computational Science, State University Of New York At Brockport, Brockport, Usa"}]}],"member":"179","published-online":{"date-parts":[[2002,11,1]]},"reference":[{"key":"bibr1-109434200201600404","doi-asserted-by":"publisher","DOI":"10.21236\/ADA228143"},{"key":"bibr2-109434200201600404","doi-asserted-by":"publisher","DOI":"10.1364\/OL.24.000121"},{"key":"bibr3-109434200201600404","doi-asserted-by":"publisher","DOI":"10.1063\/1.1670456"},{"key":"bibr4-109434200201600404","doi-asserted-by":"publisher","DOI":"10.1093\/imanum\/12.1.1"},{"key":"bibr5-109434200201600404","first-page":"772","volume":"30","author":"Daniel J.","year":"1976","journal-title":"Mathematics of Computation"},{"key":"bibr6-109434200201600404","doi-asserted-by":"publisher","DOI":"10.1145\/356044.356047"},{"key":"bibr7-109434200201600404","doi-asserted-by":"publisher","DOI":"10.1016\/S0167-8191(99)00077-0"},{"key":"bibr8-109434200201600404","doi-asserted-by":"publisher","DOI":"10.1137\/0909038"},{"key":"bibr9-109434200201600404","doi-asserted-by":"publisher","DOI":"10.1002\/1099-0488(20000701)38:13<1812::AID-POLB140>3.0.CO;2-O"},{"key":"bibr10-109434200201600404","doi-asserted-by":"publisher","DOI":"10.1137\/0710032"},{"key":"bibr11-109434200201600404","volume-title":"Graph Separator Theorems and Sparse Gaussian Elimination.","author":"Gilbert J.R."},{"key":"bibr12-109434200201600404","doi-asserted-by":"publisher","DOI":"10.1137\/S0895479896296921"},{"key":"bibr13-109434200201600404","doi-asserted-by":"publisher","DOI":"10.1137\/S0895479888151111"},{"key":"bibr14-109434200201600404","doi-asserted-by":"crossref","unstructured":"Gupta A., and Kumar V. 1994. 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