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Exploiting hierarchical parallelisms for molecular dynamics simulation on multicore clusters

✍ Scribed by Liu Peng; Manaschai Kunaseth; Hikmet Dursun; Ken-ichi Nomura; Weiqiang Wang; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta

Book ID: 106539601
Publisher: Springer US
Year: 2011
Tongue: English
Weight: 743 KB
Volume: 57
Category: Article
ISSN: 0920-8542
DOI: 10.1007/s11227-011-0560-1

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## Abstract A detailed description of vector/parallel algorithms for the molecular dynamics (MD) simulation of macromolecular systems on multiple processor, shared‐memory computers is presented. The algorithms encompass three computationally intensive portions of typical MD programs: (__1__) the ev