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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Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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