[Wien] SOC Error

[Peter Blaha]

 From what you tell us it happens only from time to time (sometimes it 
runs through ?) and most importantly, this case.energysoup_21 file is 
really not present, although the corresponding outputso_21 file seems to 
be complete and with proper time stamp ???

This seems to be a NFS problem due to the very many parallel jobs, i.e. 
your NFS cannot handle the many parallel requests.

a) Use OMP_NUM_THREAD=2 (or 4) and reduce the number of k-parallel jobs 
by 2 (4)

b) Reduce the number of k-parallel jobs further, if you still have problems.

PS: I assume, you use the most recent version of WIEN2k ?

On 10/3/19 1:16 PM, Paresh Rout wrote:
> Dear Prof. Marks:
> 
> Thank you for your reply. Unfortunately, I did not receive your email 
> but found your reply in wien archive.
> 
> After doing cat *error. I found the following error message
>   'LAPW2' - can't open unit: 30
>   'LAPW2' -        filename: Lu2NiIrO6.energysoup_21
> **  testerror: Error in Parallel LAPW2
> ----------------------------------------------------------------
> and found that the file *Lu2NiIrO6.energysoup_21* does not exist in the 
> working directory. I followed the procedure i.e first ran GGA+U 
> calculation which successfully ended and then initialized the SOC 
> interactively (initso_lapw). Please find case.day file
> attached below. Kindly let me know if anything needs to be done.
> 
> 
> Best regards,
> Paresh
> 
> 
> 
> 
> 
> Paresh Chandra Rout
> Postdoctoral Researcher
> King Abdullah University of Science and Technology (KAUST)
> Thuwal 23955-6900
> Kingdom of Saudi Arabia
> Mobile: +966 565671754
> Email address: paresh.rout at kaust.edu.sa <mailto:paresh.rout at kaust.edu.sa>
> 3231-WS13
> 
> 
> On Wed, Oct 2, 2019 at 4:26 PM Paresh Rout <paresh.rout at kaust.edu.sa 
> <mailto:paresh.rout at kaust.edu.sa>> wrote:
> 
> 
>     Dear all,
>     I am doing SOC calculation in wien2k_17. I am getting some error in
>     between SCF calculation (around 9th or 10th cycle) as below.
> 
>      >   lapw2 -up -p   -c -so       (13:21:14) running LAPW2 in
>     parallel mode
>     **  LAPW2 crashed!
>     0.100u 0.064s 0:03.96 4.0%      0+0k 422+352io 8pf+0w
>     error: command  
>     /sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara
>     -up -c -so uplapw2.def   failed
> 
>      >   stop error
> 
>       Could you please help me out with this?
> 
>     Best regards,
>     Paresh
> 
> 
> 
>     Paresh Chandra Rout
>     Postdoctoral Researcher
>     King Abdullah University of Science and Technology (KAUST)
>     Thuwal 23955-6900
>     Kingdom of Saudi Arabia
>     Mobile: +966 565671754
>     Email address: paresh.rout at kaust.edu.sa
>     <mailto:paresh.rout at kaust.edu.sa>
>     3231-WS13
> 
> 
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-- 

                                       P.Blaha
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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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