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  Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform

Wu, X., Koslowski, A., & Thiel, W. (2012). Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform. Journal of Chemical Theory and Computation, 8(7), 2272-2281. doi:10.1021/ct3001798.

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Datensatz-Permalink: http://hdl.handle.net/11858/00-001M-0000-000E-E6B1-1 Versions-Permalink: http://hdl.handle.net/11858/00-001M-0000-0019-F76D-8
Genre: Zeitschriftenartikel

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 Urheber:
Wu, Xin1, Autor              
Koslowski, Axel1, Autor              
Thiel, Walter1, Autor              
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, escidoc:1445590              

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 Zusammenfassung: In this work, we demonstrate that semiempirical quantum chemical calculations can be accelerated significantly by leveraging the graphics processing unit (GPU) as a coprocessor on a hybrid multicore CPU–GPU computing platform. Semiempirical calculations using the MNDO, AM1, PM3, OM1, OM2, and OM3 model Hamiltonians were systematically profiled for three types of test systems (fullerenes, water clusters, and solvated crambin) to identify the most time-consuming sections of the code. The corresponding routines were ported to the GPU and optimized employing both existing library functions and a GPU kernel that carries out a sequence of noniterative Jacobi transformations during pseudodiagonalization. The overall computation times for single-point energy calculations and geometry optimizations of large molecules were reduced by one order of magnitude for all methods, as compared to runs on a single CPU core.

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Sprache(n): eng - Englisch
 Datum: 2012
 Publikationsstatus: Im Druck publiziert
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: -
 Identifikatoren: DOI: 10.1021/ct3001798
 Art des Abschluß: -

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Titel: Journal of Chemical Theory and Computation
  Andere : J. Chem. Theory Comput.
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: -
Seiten: - Band / Heft: 8 (7) Artikelnummer: - Start- / Endseite: 2272 - 2281 Identifikator: ISSN: 1549-9618
CoNE: http://pubman.mpdl.mpg.de/cone/journals/resource/111088195283832
DOI: 10.1021/ct3001798