[Wien] error in hub-U
shaymlal dayananda
kcsdayananda at yahoo.com
Thu Jun 21 20:55:56 CEST 2018
Dear Prof. Blaha and Gavin
Thank you for your valuable comments. I followed them but I am not successful yet.>>>>>I am copying case.inorb and case.indmc here. In my system there are two types of U (atom1 and atom 2) and I want to add Hub-U in their f-shells. Please let me know if there are issues in it.
CASE.indmc-12. Emin cutoff energy
2 number of atoms for which density matrix is calculated
1 1 3 index of 1st atom, number of L's, L1
2 1 3 dtto for 2nd atom, repeat NATOM times
0 0 r-index, (l,s)index
CASE.inorb 1 2 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 3 iatom nlorb, lorb
2 1 3 iatom nlorb, lorb
1 nsic 0..AMF, 1..SIC, 2..HFM
0.3307 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0
0.3307 0.00 U J
>>>>>>I have attached the job script here with. It has slurm**** error file. But it doesn't have any clue. (Please see below)
Unloading module: Wien2k - Version 17.1 - (Release: 4. July 2017).
Loading module: Wien2k - Version 17.1 - (Release: 4. July 2017).
Thu Jun 21 13:05:40 EDT 2018
>>>>>I tested what Prf.Blaha has said about dmat files. But no change happened after coping *dmat* and rerun.
>>>>my case.dayfile shows below
Calculating T6 in /scratch/WIEN2k17/TEST/T6
on gra770 with PID 10447
using WIEN2k_17.1 (Release 30/6/2017) in /home/software/Build_WIEN2k_17.1_M01/bin
start (Thu Jun 21 13:05:40 EDT 2018) with lapw0 (140/99 to go)
cycle 1 (Thu Jun 21 13:05:40 EDT 2018) (140/99 to go)
> lapw0 -p (13:05:40) starting parallel lapw0 at Thu Jun 21 13:05:41 EDT 2018
-------- .machine0 : processors
running lapw0 in single mode
8.385u 0.319s 0:09.96 87.2% 0+0k 161720+12104io 648pf+0w
> orb -up -p (13:05:51) 0.001u 0.019s 0:00.12 8.3% 0+0k 7248+32io 23pf+0w
error: command /home/software/Build_WIEN2k_17.1_M01/bin/orb uporb.def failed
> stop error
>>>>STDOUT is as below. the case.energyup_1 is empty .
LAPW0 END
forrtl: severe (24): end-of-file during read, unit 14, file /scratch/WIEN2k17/TEST/T6/T6.energyup_1
Image PC Routine Line Source
orb 00000000004166C8 Unknown Unknown Unknown
orb 000000000043AAAA Unknown Unknown Unknown
orb 000000000040AB4A init_ 279 init.f
orb 0000000000402C65 MAIN__ 103 main.f
orb 00000000004027AE Unknown Unknown Unknown
libc.so.6 00002AAC761432E0 Unknown Unknown Unknown
orb 00000000004026AA Unknown Unknown Unknown
> stop error
Thank you
Daya
On Wednesday, June 20, 2018 6:17 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
Hi, You seem to have sent this once: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17580.html Twice: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17581.html Three times: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17584.html
The "Error in Vorb" error is usually due to something wrong with your case.inorb or case.indm(c) file:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17583.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10408.html
Another possible cause of the "Error in Vorb" error might be a problem with the dmat files:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10492.html
Did you check the standard error/output files for any forrtl errors [https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17585.html ]?
Kind Regards,
Gavin
On 6/19/2018 11:15 PM, shaymlal dayananda 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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