[Beowulf] Quantum Chemistry scalability for large number of processors (cores)

Mark Hahn hahn at mcmaster.ca
Wed Sep 26 10:26:10 PDT 2012


forwarding by request:

From: Mikhail Kuzminsky <kus at free.net>

Do somebody know any modern references to data about parallelization efficiency 
of quantum-chemical codes for clusters or MPP systems w/high number of 
processors/cores ? Data about most popular methods
  like DFT or MP2 are preferred.

The last data I looked (for MP2) where for ASCI White w/2000 cpus.

Mikhail Kuzmisnky
Computer Assistance to Chemical Research Center
Zelinsky Inst. of Organic Chemistry RAS
Moscow


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