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

Andrew Holway andrew.holway at gmail.com
Wed Sep 26 10:52:20 PDT 2012


This is probably wildly inaccurate and out of date but might be a good
place to start :)

http://en.wikipedia.org/wiki/Quantum_chemistry_computer_programs

Let the benchmarks begin!!!

2012/9/26 Mark Hahn <hahn at mcmaster.ca>:
> 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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