parallelization problem in rfstrs

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jzwanzig
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parallelization problem in rfstrs

Post by jzwanzig » Fri May 24, 2013 5:19 pm

Hi,

I am doing a calculation of strain response, in a tetragonal system with 192 k points. I find that the rfstrs computation works on 32 processors for longitudinal strain in directions 1 and 2 but not 3 (it hangs), while on 24 processors all directions work. Note that both 32 and 24 are factors of 192. Any ideas where this would be failing?

Joe
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
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