[Wien] Problem with parallel OPTIC

[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