[Wien] error in hub-U
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Jun 21 21:04:30 CEST 2018
Now you copied the error message and then everything is clear:
There is a problem in orb with the energy files, when switching from a
sequential to a parallel calculation.
In wien17.1 when you have a case.dmat* file, you also need
case.energyup/dn or with -p a case.eneregyup_1 file.
This problem will be fixed in 18.1
In the meantime you could:
cp /scratch/WIEN2k17/TEST/T6/T6.energyup
/scratch/WIEN2k17/TEST/T6/T6.energyup_1
and the same for dn files.
If you don't have a case.energy file either, you have to remove
case.dmatup/dn files when starting a -p calculation.
Am 21.06.2018 um 20:55 schrieb shaymlal dayananda:
> 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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>
>
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--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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