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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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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