Aliaga, José Ignacio; Davidović, Davor; Quintana-Ortí, Enrique S. (2014) Out-of-core solution of eigenproblems for macromolecular simulations. In: Wyrzykowski, Roman; Dongarra, Jack; Karczewski, Konrad; Waśniewski, Jerzy, (eds.) Parallel Processing and Applied Mathematics. pp. 490-499 .
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Abstract
We consider the solution of large-scale eigenvalue problems that appear in the motion simulation of complex macromolecules on desktop platforms. To tackle the dimension of the matrices that are involved in these problems, we formulate out-of-core (OOC) variants of the two selected eigensolvers, that basically decouple the performance of the solver from the storage capacity. Furthermore, we contend with the high computational complexity of the solvers by off-loading the arithmetically-intensive parts of the algorithms to a hardware graphics accelerator.
| Item Type: | Conference or workshop item published in conference proceedings (UNSPECIFIED) | ||||||||||||
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| Uncontrolled Keywords: | Macromolecular motion simulation; eigenvalue problems; out-of-core computing; multicore processors; GPUs | ||||||||||||
| Subjects: | NATURAL SCIENCES > Mathematics > Algebra NATURAL SCIENCES > Mathematics > Numerical Mathematics TECHNICAL SCIENCES > Computing > Program Engineering |
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| Divisions: | Center for Informatics and Computing | ||||||||||||
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| Depositing User: | Davor Davidović | ||||||||||||
| Date Deposited: | 12 Jun 2014 11:43 | ||||||||||||
| URI: | http://fulir.irb.hr/id/eprint/1353 | ||||||||||||
| DOI: | 10.1007/978-3-642-55224-3 |
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