[Wien] ** testerror: Error in Parallel LAPW

[Peter Blaha]

Well, the important files (output and error log files from slurm, the 
dayfile and all error files, .machines) are not present.

Also, in this way it is nearly impossible to see which files are recent 
and which are older ones.


The scripts are so complicated, that I cannot follow them .... Why are 
you linking all wien-executables ?? You can set a PATH (in case the 
environment is not transferred).


Anyway, in the files I found some    lapw1.error_SAVED  file . It contains


'SELECT' - E-bottom -520.00000 E-top 1.94197

'SELECT' - no energy limits found for atom 2 L= 0


I don't know if this is from the serial or parallel run, but in any 
case, this error has nothing to do with parallelization.

Either you used a different case.in1 file or .... ?


The error you reported is a follow up error because lapw1 did not run 
properly, at least, this energy_1 file should be produced by lapw1.



Am 20.06.2023 um 10:18 schrieb Ilias Miroslav, doc. RNDr., PhD.:
> Hello,
>
> I am able to run serial SCF via SLURM
> https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg/virgo_slurm_wien2kgnupar_fromdstart.01
>
> but when trying parallel
> https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg/virgo_slurm_wien2kgnupar_fromdstart.02 
>
>
> I get lapw2.error
>
> 'LAPW2' - can't open unit: 30
> 'LAPW2' -        filename: LvO2onQg.energy_1
> **  testerror: Error in Parallel LAPW2
>
> The file "LvO2onQg.energy" is correct in serial mode.
>
> Seems that LvO2onQg.energy_1 file is not produces in parallel run ?
>
> All files are 
> https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg
>
> Best,
>
> Miro
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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