Re: [Wien] Error in hub-U calculation

[Gavin Abo]

Let me add something to that:

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 forrtl error is usually helpful for 
narrow down what particular problem the input file has.  That is if you 
compiled WIEN2k with -traceback.

I believe one such error looks similar to [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01885.html 
]:

forrtl: severe (24): end-of-file during read, unit 5, file 
/home/username/case.inorb
Image              PC Routine            Line        Source
> orb                080BD261  Unknown               Unknown Unknown
...

Since it doesn't look like you attached the job script and 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 [ https://slurm.schedmd.com/sbatch.html ], 
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 (/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./)?

On 6/19/2018 11:16 PM, Peter Blaha wrote:
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.
Eventually remove *dmat* and rerun.

Am 20.06.2018 um 01:52 schrieb shaymlal dayananda:
Dear developers and users

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.

I tested the scf calculation with " runsp_lapw  -NI -p  -ec 0.0001 
-cc 0.001 ". It completed without problem.

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.

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.

I copied the dayfile and the uporb.def in my parallel mode calculation.





case.dayfile is ;

Calculating U3O8-8.5-5000 in /scratch/WIEN2k17/UB-8.5-5000
on gra144 with PID 28448
using WIEN2k_17.1 (Release 30/6/2017) in 
/home/software/Build_WIEN2k_17.1_M01/bin
     start     (Tue Jun 19 19:42:02 EDT 2018) with lapw0 (140/99 to go)
     cycle 1     (Tue Jun 19 19:42:02 EDT 2018)     (140/99 to go)
 >   lapw0  -p    (19:42:02) starting parallel lapw0 at Tue Jun 19 
19:42:02 EDT 2018
-------- .machine0 : processors
running lapw0 in single mode
8.273u 0.309s 0:09.17 93.4%    0+0k 163816+12104io 654pf+0w
 >   orb -up -p    (19:42:12) 0.000u 0.037s 0:00.13 23.0% 0+0k 
7248+32io 23pf+0w
error: command   /home/software/Build_WIEN2k_17.1_M01/bin/orb 
uporb.def   failed

 >   stop error


UPORB.DEF:

  5,'UB-8.5-5000.inorb',         'old',    'formatted',0
  6,'UB-8.5-5000.outputorbup',   'unknown','formatted',0
  9,'UB-8.5-5000.dmatdn',      'unknown','formatted',0
10,'UB-8.5-5000.dmatup',      'unknown','formatted',0
20,'UB-8.5-5000.struct',        'old',    'formatted',0
31,'UB-8.5-5000.br1orbup',    'unknown','unformatted',0
32,'UB-8.5-5000.br2orbup',    'unknown','unformatted',0
12,'UB-8.5-5000.vorbup',     'unknown','formatted',0
13,'UB-8.5-5000.vorbup_old',     'unknown','formatted',0
14,'UB-8.5-5000.energyup_1',      'unknown','formatted',0
18,'UB-8.5-5000.vspup',       'unknown','formatted',0
21,'UB-8.5-5000.scforbup',      'unknown','formatted',0
50,'UB-8.5-5000.eeceup',    'unknown','formatted',0
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