[Wien] Problem with parallel OPTIC

[Peter Blaha]

First one needs a detailed information which files are really generated 
in order to see where it stucks.
ls -alsrt  list the files with full information  (empty or non-empty 
files, date+time of last write).

Then you should do a ps -ef  and see what is running in connection with 
optic  (maybe add |grep optic)

If it does not start the parallel optic calculations, you may edit 
opticpara and replace   -f by -fx in the first line of this script.

It will give you a very lengthy, hard to read output, but basically this 
should help to find the exact position/reason where it got stuck.

PS: I guess you have tried this to reproduce in a fresh directory ?

Am 22.04.2016 um 05:08 schrieb Gavin Abo:
> If you haven't already done so, I would suggest looking at the content
> in the files .timeop_1, .timeop_2, ... , and .timeop_X (e.g., while in
> the case directory: cat .timeop_*), because an error message might be
> logged in these files for a parallel optic calculation.
>
> On 4/21/2016 3:44 PM, Maciej Polak wrote:
>> Dear WIEN2k Community,
>>
>> I want to calculate the joint density of states but I ran into some
>> problems with parallel execution of x optic. I use only K-point
>> parallelization and run the newest 14.2 version of WIEN2k.
>>
>> When I do sequential calculations, it all works fine. But for bigger
>> cases, and many K-points it is impossible to finish on one CPU. After
>> I add the -p flag to the relevant procedures, the last output I see
>> is: running OPTIC in parallel mode. From then, nothing happens. The
>> optic_X.def files are generated, and an optic.error file containing
>> "Error in Parallel OPTIC", nothing else. The code just stands still
>> after that, no activity on CPUs.
>>
>> A simple minimalistic example to reproduce the error:
>>
>> init_lapw -bw -vxc 5 -rkmax 7 -numk 1000 -red 2
>> run_lapw -p
>> x kgen <<< 10000
>> x lapw1 -p
>> x lapw2 -fermi -p
>> x optic -p
>>
>> The same set of calculations, without the -p flag, would work just
>> fine. However, when I generate a bigger k-mesh and have a large number
>> of atoms it is absolutely impossible to perform the calculations on a
>> single core.
>>
>> Regular k-point calculations (geometry optimization, bandstructures,
>> etc.) work perfectly.
>>
>> I attached my *.struct and *.inop, but they are not the problem in
>> this case, since they work with sequential version as intended. This
>> is just a super simple FCC Si calculation just for testing.
>>
>> I would really appreciate any help. I tried to read through the
>> mailing list, but couldn't find a similar problem.
>>
>> Best regards,
>>
>> Maciej Polak
>> Wroclaw University of Science and Technology
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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