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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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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-000E-E6B1-1 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0019-F76D-8
Genre: Journal Article

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

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 Abstract: 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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Language(s): eng - English
 Dates: 2012
 Publication Status: Published in print
 Pages: -
 Publishing info: -
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 Rev. Method: -
 Identifiers: DOI: 10.1021/ct3001798
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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Pages: - Volume / Issue: 8 (7) Sequence Number: - Start / End Page: 2272 - 2281 Identifier: ISSN: 1549-9618
CoNE: http://pubman.mpdl.mpg.de/cone/journals/resource/111088195283832
DOI: 10.1021/ct3001798