Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code

Parallel Computing

Volumn 31, Issue 1, 2005, Pages 1-17

  Hutter, Jürg ^a   Curioni, Alessandro ^b  

^a UNIVERSITY OF ZURICH   (Switzerland)

^b IBM RESEARCH ZURICH   (Switzerland)

Author keywords

Car Parrinello molecular dynamics; MPI; OpenMP; Parallelization

Indexed keywords

ALGORITHMS; CHEMICAL REACTIONS; ELECTRONIC STRUCTURE; MICROPROCESSOR CHIPS; PARALLEL PROCESSING SYSTEMS; PHASE TRANSITIONS; PROBABILITY DENSITY FUNCTION; SUPERCOMPUTERS; VECTORS;

CAR-PARRINELLO MOLECULAR DYNAMICS; MPI; OPENMP; PARALLELIZATION;

MOLECULAR DYNAMICS;

EID: 14644432997     PISSN: 01678191     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.parco.2004.12.004     Document Type: Article

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