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<p><font face="Times New Roman">Let me add something to that:</font></p>
<p><font face="Times New Roman">If I remember correctly, if there is
a problem with either the inorb or indm(c) files, I believe
there is typically a forrtl error produced in the standard
error/output. The </font><font face="Times New Roman"><font
face="Times New Roman">forrtl error is usually helpful for narrow
down what particular problem the input file has</font>. That
is if you compiled WIEN2k with -traceback.</font></p>
<p><font face="Times New Roman">I believe one such error looks similar
to [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01885.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01885.html</a>
]:<br>
</font></p>
<font face="Times New Roman">forrtl: severe (24): end-of-file during
read, unit 5, file /home/username/case.inorb</font><br>
<font face="Times New Roman">Image PC
Routine Line Source<br>
> orb 080BD261 Unknown Unknown
Unknown<br>
...<br>
</font>
<p><font face="Times New Roman">Since it doesn't look like you
attached the </font><font face="Times New Roman"><font
face="Times New Roman">job script and </font>provided the
command you used for the job submission, there seems to be no
way of knowing what your standard error/output files are
called. As described in the slurm documentation [
<a class="moz-txt-link-freetext" href="https://slurm.schedmd.com/sbatch.html">https://slurm.schedmd.com/sbatch.html</a> ], did you specify the
standard error/output filename(s) using -e and -o flags, specify
what they should be in your job script, or did you use the default
(<i>By default both standard output and standard error are
directed to a file of the name "slurm-%j.out", where the "%j"
is replaced with the job allocation number. The file will be
generated on the first node of the job allocation. Other than
the batch script itself, Slurm does no movement of user files.</i>)?<br>
</font></p>
<div class="moz-cite-prefix">On 6/19/2018 11:16 PM, Peter Blaha
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:7f56be2c-eb8a-a0d0-ba34-f33032181189@theochem.tuwien.ac.at">Probably
you have wrong/inconsistent case.inorb and case.indm files (why do
you have both indm and indmc ?? You should have just one file
depending on inversion or no-inversion). Make sure they set the
same density matrices.
<br>
Eventually remove *dmat* and rerun.
<br>
<br>
Am 20.06.2018 um 01:52 schrieb shaymlal dayananda:
<br>
<blockquote type="cite">Dear developers and users
<br>
<br>
We have recently got installed WIEN2k 17.1 and it uses slurm job
submission manager. I am trying to do some test cases.
Unfortunately our computer supporters could not make the job
submission script with interface, so I do it manually.
<br>
<br>
I tested the scf calculation with " runsp_lapw -NI -p -ec
0.0001 -cc 0.001 ". It completed without problem.
<br>
<br>
However for adding hubbard-U , job crashes. I have created
case.indm, case.indmc and case.inorb file and used the command
"runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001" in the job
script. It failed with error "Error in Vorb" in uporb.error. I
couldn't find any message in any relevant file.
<br>
<br>
But it runs in single mode with "runsp_lapw -NI -p -dm -orb -ec
0.0001 -cc 0.001". Please help me to get corrected the parallel
mode calculation. I appreciate any advice.
<br>
<br>
I copied the dayfile and the uporb.def in my parallel mode
calculation.
<br>
<br>
<br>
<br>
<br>
<br>
case.dayfile is ;
<br>
<br>
Calculating U3O8-8.5-5000 in /scratch/WIEN2k17/UB-8.5-5000
<br>
on gra144 with PID 28448
<br>
using WIEN2k_17.1 (Release 30/6/2017) in
/home/software/Build_WIEN2k_17.1_M01/bin
<br>
start (Tue Jun 19 19:42:02 EDT 2018) with lapw0 (140/99
to go)
<br>
cycle 1 (Tue Jun 19 19:42:02 EDT 2018) (140/99 to
go)
<br>
> lapw0 -p (19:42:02) starting parallel lapw0 at Tue
Jun 19 19:42:02 EDT 2018
<br>
-------- .machine0 : processors
<br>
running lapw0 in single mode
<br>
8.273u 0.309s 0:09.17 93.4% 0+0k 163816+12104io 654pf+0w
<br>
> orb -up -p (19:42:12) 0.000u 0.037s 0:00.13 23.0%
0+0k 7248+32io 23pf+0w
<br>
error: command /home/software/Build_WIEN2k_17.1_M01/bin/orb
uporb.def failed
<br>
<br>
> stop error
<br>
<br>
<br>
UPORB.DEF:
<br>
<br>
5,'UB-8.5-5000.inorb', 'old', 'formatted',0
<br>
6,'UB-8.5-5000.outputorbup', 'unknown','formatted',0
<br>
9,'UB-8.5-5000.dmatdn', 'unknown','formatted',0
<br>
10,'UB-8.5-5000.dmatup', 'unknown','formatted',0
<br>
20,'UB-8.5-5000.struct', 'old', 'formatted',0
<br>
31,'UB-8.5-5000.br1orbup', 'unknown','unformatted',0
<br>
32,'UB-8.5-5000.br2orbup', 'unknown','unformatted',0
<br>
12,'UB-8.5-5000.vorbup', 'unknown','formatted',0
<br>
13,'UB-8.5-5000.vorbup_old', 'unknown','formatted',0
<br>
14,'UB-8.5-5000.energyup_1', 'unknown','formatted',0
<br>
18,'UB-8.5-5000.vspup', 'unknown','formatted',0
<br>
21,'UB-8.5-5000.scforbup', 'unknown','formatted',0
<br>
50,'UB-8.5-5000.eeceup', 'unknown','formatted',0
<br>
</blockquote>
</blockquote>
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