[Wien] SOC Error

[Gavin Abo]

Is there any traceback in the standard output to the terminal or to the 
standard output file (if using a queue system)?

In other words a message similar to the "forrtl: severe (24): 
end-of-file during read, unit 30" in the post at [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15535.html 
].

Still seems like there isn't enough information to tell what the cause 
of it is.

Might be from the compiler used to compile WIEN2k.  There were many I/O 
issues encountered by users that used the Intel 2016, 2017 and 2018 
versions [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17023.html 
].

It might also be due to one of the many spin orbit bugs that were found 
and fixed since the WIEN2k 17.1 version [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ , 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19074.html 
], but you would need to try the same calculation from the beginning 
using the latest WIEN2k version to see if fixes the problem or not.

Another possibility might be that the node ran out of memory due to the 
known memory leak [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18798.html 
].

There are other possibilities such as network or disk space issues [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15536.html 
].

On 10/3/2019 5:16 AM, 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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