[Wien] Error during NMR calculations

[Gavin Abo]

The output below looks like it is from a *.error and case.dayfile.  
While that is partially informative, it seems insufficient.  So I doubt 
anybody can help you with the given information.  I suggest you look 
further for additional error messages.

Usually such an error is accompanied with a forrtl (if WIEN2k was built 
with the Intel Fortran compiler with the -traceback setting) or mpi 
error message.  The MPI_COMM_WORLD error from mpirun and forrtl: severe 
(174): SIGSEGV looks like an example of something similar you might find 
for both at [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01723.html 
].

If I recall correctly, those usually seemed to be in the standard error 
output of the terminal if entering the command directly in the terminal 
or standard output file if using a queue system. Though, on rare 
occurrences, I think some error message appeared in other files such as 
:parallel, .time*, .stdout*, .lapw1para. Refer to reference [11] at [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17970.html 
].  There are cases that happen less often were there are no error 
messages.  Check the output files such as the case.output* and case.scf* 
files.  There are sometimes messages like WARNINGS or indicators of 
problematic data (NaN, ****).  Also, don't forget about the possibility 
of compiler issues (as I don't see a mention of what compiler you used) 
[ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17288.html 
].

Since lapw1cpara is a symbolic link to the lapw1para_lapw script file, 
you could also try turning on echo (-x) [or verbose (-v)] by changing 
the first line temporarily in lapw1para_lapw for example to [ 
https://docs.oracle.com/cd/E19683-01/816-0210/6m6nb7m71/index.html ]:

#!/bin/csh -xf

Using that to help debug/troubleshoot is something I got from mailing 
list archive:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17930.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07734.html


On 9/11/2018 9:10 AM, 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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