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Re: Testing the Firefly v.8 RC build #7317 against v.7.1.G build #5618 in NT MPICH SMP variant

Alex Granovsky
gran@classic.chem.msu.su


Dear Serge,

thank you for your bug report. I think we have fixed this.
I will reply to this thread after some more tests and update
binaries on our server in a few days.

Kind regards,
Alex Granovsky


On Mon Sep 10 '12 5:23pm, Serge Pisarev wrote
---------------------------------------------
>Task: MP2/aug-cc-pVDZ optimization followed by hessian calculations.

>Command line arguments: -i <*.inp> -o <*.out> -stdext -f -p -r -np 8 -t \Work\

>Some comments:
> ** 8RC was crashed in SCF calculations over two tasks (NC-CB and NC-CC), while 71G is Ok.
> ** The imaginary frequency found by 8RC in NO-CC task is not reproduced by 71G calculations.
> ** In the tasks terminated normally (not in archive) the overall processor utilization is slightly greater for the 8RC than that for 71G.
>
>
>With best regards:

>-- Serge A. Pisarev
>Institute of Physiologically Active Compounds,
>Russian Academy of Sciences.
>serge@org.chem.msu.su
>


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