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Re^2: Geometry optimizations using the SAME input file produce slightly different results when running in parallel mode
Davide Vanossi
vanossi.davide@unimore.it
Dear Pedro, actually I’m not worried at all :-).
I am just curious considering that running on a single core leads to identical output files (for different runs started with the same input file). The round-off errors seem to manifest themselves only for parallel runs when runtyp=optimize or runtyp=gradient. For other type of tasks I didn’t find any difference also running in parallel mode.
Anyway thank you again for your kind reply.
Regards. Davide Vanossi
On Mon Jan 11 '10 2:21pm, Pedro Silva wrote
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>An energy difference on the 9th decimal place is not relevant, neither is a problem on the 4th decimal place of the dipole moment. I guess those differences are simply caused by roundoff errors, and I would certainly not worry about them
>Pedro S.
>
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Mon Jan 11 '10 3:51pm
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