[Wien] Error during NMR calculations

[Peter Blaha]

There is almost no information.

 From the dayfile I can see that the 3rd lapw1 is much shorter than the 
others:
exciton10(1) 4.504u 15.270s 2:27.88 13.37%      0+0k 0+0io 0pf+0w

so I expect that this one crashes for what ever reasons (most likely, 
something like not enough memory, diskspace, communication error, ...)

cd nmr_q0
lse   and check the error (or output1_* files).

If it was a temporary system failure, all you need is to restart the job.


On 09/11/2018 05:10 PM, sandeep Kumar wrote:
> Dear Prof. Peter Blaha and WIEN2k Users,
> 
> I got an error when I was trying to calculate the NMR chemical shift of 
> all atoms in NaCaPO4.  The scf finished nicely (in parallel mode),
> but when I did "x_nmr_lapw -p " (after "x_nmr_lapw -mode in1 -focus 
> O"),  I got  errors.  Howver, nmr_q0 was created and I got an errors in 
> LAPW1. The error was below:
> 
> **  Error in Parallel LAPW1
> **  LAPW1 STOPPED at Tue Sep 11 16:52:39 IDT 2018
> **  check ERROR FILES!
>    Error in LAPW1
> 
> and the output details are:
> 
> klist  ....  ready
> 
> nmr:  klists     .... done
> 
> cd ./nmr_q0  ...  x lapw1 -nmr  -c -p     -scratch ./
>   starting parallel lapw1 at Tue Sep 11 08:28:54 IDT 2018
> ->  starting parallel LAPW1 jobs at Tue Sep 11 08:28:54 IDT 2018
> running LAPW1 in parallel mode (using .machines)
> 6 number_of_parallel_jobs
> [1] 659
> [2] 711
> [3] 787
> [4] 863
> [5] 976
> [6] 1051
>       exciton10(1) 13730.809u 51.902s 4:03:10.73 94.46%      0+0k 0+0io 
> 0pf+0w
>       exciton10(1) 13665.578u 70.931s 8:16:25.69 46.12%      0+0k 0+0io 
> 0pf+0w
>       exciton10(1) 4.504u 15.270s 2:27.88 13.37%      0+0k 0+0io 0pf+0w
>       exciton10(1) 13839.711u 66.818s 8:22:41.08 46.11%      0+0k 0+0io 
> 0pf+0w
>       exciton10(1) 13835.693u 70.164s 8:23:41.55 46.01%      0+0k 0+0io 
> 0pf+0w
>       exciton10(1) 13437.276u 54.243s 6:43:58.23 55.66%      0+0k 0+0io 
> 0pf+0w
>     Summary of lapw1para:
>     exciton10     k=6     user=68513.6    wallclock=2294.88
> **  LAPW1 crashed!
> 1.164u 2.922s 8:24:14.40 0.0%   0+0k 27024+1952io 235pf+0w
> error: command   /home/qnt/sandeep/CODES/WIEN2k_18.1_libxc/lapw1cpara -c 
> lapw1.def   failed
> 
> stop error
> 
> 
> Please suggest me what should I do in this case. I would be thankful to you.
> 
> Thanks
> 
> Sandeep
> 
> 
> -- 
> Dr. Sandeep Kumar (Postdoctoral Research Fellow)
> Institute for Nanotechnology & Advanced Materials,
> Department of Chemistry,
> Bar-Ilan University, Ramat-Gan 52900, Israel
> 
> 
> 
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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
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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