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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