Shared-memory parallelization of a local correlation multi-reference CI program
We present a shared-memory parallelization of our open-source, local correlation multi-reference framework, TigerCI. Benchmarks of the total parallel speedup show a reasonable scaling for typical modern computing system setups. The efficient use of available computing resources will extend simulatio...
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| Veröffentlicht in: | Computer physics communications 2014-12, Vol.185 (12), p.3175-3188 |
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| container_issue | 12 |
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| container_title | Computer physics communications |
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| creator | Dieterich, Johannes M. Krisiloff, David B. Gaenko, Alexander Libisch, Florian Windus, Theresa L. Gordon, Mark S. Carter, Emily A. |
| description | We present a shared-memory parallelization of our open-source, local correlation multi-reference framework, TigerCI. Benchmarks of the total parallel speedup show a reasonable scaling for typical modern computing system setups. The efficient use of available computing resources will extend simulations on this high level of theory into a new size regime. We demonstrate our framework using local-correlation multireference computations of alkyl-substituted dioxirane and solvated methyl nitrene as examples. |
| doi_str_mv | 10.1016/j.cpc.2014.08.016 |
| format | Article |
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| ispartof | Computer physics communications, 2014-12, Vol.185 (12), p.3175-3188 |
| issn | 0010-4655 1879-2944 |
| language | eng |
| recordid | cdi_osti_scitechconnect_1221651 |
| source | Access via ScienceDirect (Elsevier) |
| subjects | Benchmarks Computation Computer simulation Correlation Dioxirane Freeware Local correlation Mathematical models Multi reference Multi-reference configuration interaction Parallel processing Parallelization Shared memory |
| title | Shared-memory parallelization of a local correlation multi-reference CI program |
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