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Re^2: 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,

We have updated download links to Firefly v. 8.0.0 RC 29 build # 7339
This build fixes the problem you have found. It also contains some additional improvements.

Kind regards,
Alex Granovsky


On Tue Sep 11 '12 7:24pm, Alex Granovsky wrote
----------------------------------------------
>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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