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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