From what you tell us it happens only from time to time (sometimes it
runs through ?) and most importantly, this case.energysoup_21 file is
really not present, although the corresponding outputso_21 file seems to
be complete and with proper time stamp ???
This seems to be a NFS problem due to the very many parallel jobs, i.e.
your NFS cannot handle the many parallel requests.
a) Use OMP_NUM_THREAD=2 (or 4) and reduce the number of k-parallel jobs
by 2 (4)
b) Reduce the number of k-parallel jobs further, if you still have problems.
PS: I assume, you use the most recent version of WIEN2k ?
On 10/3/19 1:16 PM, 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.r...@kaust.edu.sa <mailto:paresh.r...@kaust.edu.sa>
3231-WS13
On Wed, Oct 2, 2019 at 4:26 PM Paresh Rout <paresh.r...@kaust.edu.sa
<mailto:paresh.r...@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.r...@kaust.edu.sa
<mailto:paresh.r...@kaust.edu.sa>
3231-WS13
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