[Wien] Fw: Error in hub-U calculation

[shaymlal dayananda]

     On Tuesday, June 19, 2018 5:52 PM, shaymlal dayananda <kcsdayananda at yahoo.com> wrote:
 

 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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