Hard scaling challenges for ab initio molecular dynamics capabilities in NWChem: Using 100,000 CPUs per second

Journal of Physics: Conference Series

Volumn 180, Issue 1, 2009, Pages

  Bylaska, Eric J ^a   Glass, Kevin ^a   Baxter, Doug ^a   Baden, Scott B ^b   Weare, John H ^c  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

PROGRAM PROCESSORS; SOFTWARE PACKAGES;

AB INITIO MOLECULAR DYNAMICS; DATA REPLICATION; EXACT EXCHANGE; PROGRAM PACKAGES; SCALABLE ALGORITHMS;

MOLECULAR DYNAMICS;

EID: 77957025036     PISSN: 17426588     EISSN: 17426596     Source Type: Conference Proceeding    
DOI: 10.1088/1742-6596/180/1/012028     Document Type: Conference Paper

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