[Wien] shell script issue

[Peter Blaha]

If this is really your script, it should not happen. Your script is 
course ok (although I'm not a bash specialist).

Maybe some bug in your Linux ?

alternatively, change to first line of your script to /bin/csh -f or 
/bin/tcsh -f

and see what happens.

Am 20.04.2023 um 12:19 schrieb pluto via Wien:
> Dear All,
> 
> I would like to calculate the sequence of programs to get the band 
> characters under bash:
> 
> calculate_bands.sh
> 
> #! /bin/bash
> x lapw1 -band -up -p
> x lapw1 -band -dn -p
> x lapwso -up -p
> x qtl -band -so -p -up
> x qtl -band -so -p -dn
> 
> I run this from the terminal under Rocky Linux using
> 
> calculate_bands.sh &
> 
> Here is the result:
> 
> Thu Apr 20 01:03:29 AM CEST 2023> (x) lapw1 -band -up -p
> Thu Apr 20 02:18:29 AM CEST 2023> (x) lapw1 -band -dn -p
> Thu Apr 20 02:18:29 AM CEST 2023> (x) lapwso -up -p
> Thu Apr 20 02:18:29 AM CEST 2023> (x) qtl -band -so -p -up
> Thu Apr 20 02:18:29 AM CEST 2023> (x) lapw2 -p -fermi -so -up
> Thu Apr 20 02:18:29 AM CEST 2023> (x) qtl -band -so -p -dn
> Thu Apr 20 02:18:29 AM CEST 2023> (x) lapw2 -p -fermi -so -dn
> 
> As you can see the first lapw1 run correctly, it took over one hour to 
> calculate 2500 k-points. But then all other programs started 
> simultaneously, obviously this is wrong. I apologize in advance for my 
> inexperience with shell scripts.
> 
> I am sure there must be a simple fix!
> 
> Best,
> Lukasz
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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