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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23938
|2 doi
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|a pubmed24n0830.xml
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|a (NLM)25975864
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|a DE-627
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|e rakwb
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|a eng
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|a Renison, C Alicia
|e verfasserin
|4 aut
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| 245 |
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|a Quantum supercharger library
|b hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics
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|c 2015
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 13.08.2015
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|a Date Revised 15.06.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2015 Wiley Periodicals, Inc.
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|a This article describes an extension of the quantum supercharger library (QSL) to perform quantum mechanical (QM) gradient and optimization calculations as well as hybrid QM and molecular mechanical (QM/MM) molecular dynamics simulations. The integral derivatives are, after the two-electron integrals, the most computationally expensive part of the aforementioned calculations/simulations. Algorithms are presented for accelerating the one- and two-electron integral derivatives on a graphical processing unit (GPU). It is shown that a Hartree-Fock ab initio gradient calculation is up to 9.3X faster on a single GPU compared with a single central processing unit running an optimized serial version of GAMESS-UK, which uses the efficient Schlegel method for s- and l-orbitals. Benchmark QM and QM/MM molecular dynamics simulations are performed on cellobiose in vacuo and in a 39 Å water sphere (45 QM atoms and 24843 point charges, respectively) using the 6-31G basis set. The QSL can perform 9.7 ps/day of ab initio QM dynamics and 6.4 ps/day of QM/MM dynamics on a single GPU in full double precision. © 2015 Wiley Periodicals, Inc
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|a Journal Article
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|a GAMESS-UK
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|a GPU
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|a Pulay force
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|a QM/MM
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|a QSL
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|a code acceleration
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| 650 |
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|a graphical processing units
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| 650 |
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|a integral derivatives
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| 650 |
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|a ionic force
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| 650 |
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|a quantum supercharger library
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| 700 |
1 |
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|a Fernandes, Kyle D
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Naidoo, Kevin J
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 36(2015), 18 vom: 05. Juli, Seite 1410-9
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:36
|g year:2015
|g number:18
|g day:05
|g month:07
|g pages:1410-9
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|u http://dx.doi.org/10.1002/jcc.23938
|3 Volltext
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