[Wien] error in parallel lapw2

[Gavin Abo]

How did you run "x lapw1 -band -up -p" and so on?

Run Description 1

qsub my_script_all_commands.sh
         - my_script_all_commands.sh is setup to create a .machines on 
the fly [1] and contains all commands:
           ...
          runsp_lapw
          save_lapw -d NiOnoU
          runsp_lapw -orb
          save_lapw -d NiOU
          initso_lapw < input100.txt [2]
          runsp_lapw -orb -so
         x lapw1 -band -up -p
         x lapw1 -band -dn -p
         x lapwso -up -orb -p
         x lapw2 -p -qtl -band -so -up
         ...

Run Description 2

qsub my_script_scf.sh
         - my_script_scf.sh is setup to create a .machines on the fly 
[1] and contains only the scf commands:
          ...
          runsp_lapw
          save_lapw -d NiOnoU
          runsp_lapw -orb
          save_lapw -d NiOU
          initso_lapw < input100.txt [2]
          runsp_lapw -orb -so

qsub my_script_band.sh
         - Same as my_script_scf.sh (where the .machines is created on 
the fly [1] to request the same resources such as number of processors) 
except contains only the bandstructure commands (where run_lapw ... 
runsp_lapw -orb -so have been removed):
         x lapw1 -band -up -p
         x lapw1 -band -dn -p
         x lapwso -up -orb -p
         x lapw2 -p -qtl -band -so -up
         ...

Run Description 3

qsub my_script_scf.sh

Running directly in terminal:
         x lapw1 -band -up -p
         x lapw1 -band -dn -p
         x lapwso -up -orb -p
         x lapw2 -p -qtl -band -so -up
         ...

The third way of running above might fail with the "Running LAPW2 in 
single processor mode" as the batch job submission was not used and the 
.machines needed to change from single processor mode to parallel is not 
created on the fly.

There are course other ways a run may have been done, such as with w2web 
[3].

[1] http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16395.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10371.html


On 3/23/2019 10:55 PM, jayangani ranasinghe wrote:
> Dear Dr. Tran
>
> Thank you very much for your comment. I tried that. But I am still 
> getting the same error. I noticed from the interface that x lapwso 
> needs -UP switch too. However I tried as you said without UP switch 
> also. Both the cases failed with the same error. Below is what I have 
> done.
>
> Sat Mar 23 19:13:58 EDT 2019> (x) lapw1 -band -up -p
> Sat Mar 23 19:20:50 EDT 2019> (x) lapw1 -band -dn -p
> Sat Mar 23 19:27:36 EDT 2019> (x) lapwso -up -orb -p
> Sat Mar 23 20:24:47 EDT 2019> (x) lapw2 -p -qtl -band -so -up
>
>
> Last step failed ,
>
> Error in case.output2up  (- header):
>
>  Running LAPW2 in single processor mode
>
>   Modus: QTL
>  no read error
>  RECPR LIST: NOFI
>
>
>
> uplapw2.def
>
> 10,'/scratch/U-SO.vectorsoup', 'unknown','unformatted',9000
>
>
>
> Can you please notice any other possible reason for this ?
>
> Thank you
>
>
>
>
>
>
>
>
> On Saturday, 23 March 2019, 11:12:20 am GMT-6, 
> <tran at theochem.tuwien.ac.at> wrote:
>
>
> Hi,
>
> 1st mistake: between lapw1 and lapw2 you need to execute lapwso:
> x lapwso -orb -p
>
> 2nd mistake: do not use "-orb" for lapw1 (during a SO calculation,
> the orb potential is included in lapwso and not in lapw1):
> x lapw1 -band -up -p
> x lapw1 -band -dn -p
>
> FT
>
> On Saturday 2019-03-23 17:58, jayangani ranasinghe wrote:
>
> >Date: Sat, 23 Mar 2019 17:58:18
> >From: jayangani ranasinghe <jayanganir at yahoo.com 
> <mailto:jayanganir at yahoo.com>>
> >Reply-To: A Mailing list for WIEN2k users 
> <wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuwien.ac.at>>
> >To: "Wien at zeus.theochem.tuwien.ac.at 
> <mailto:Wien at zeus.theochem.tuwien.ac.at>" 
> <Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>>
> >Subject: [Wien] error in parallel lapw2
>
> >
> >Dear developers and users.
> >
> >I have completed a scf calculation with hubbard U and SOC included 
> using wien2k 18.2. I want to do bandstructure calculation now. I am 
> doing these calculation
> >as batch job submission to a remote computer. I have completed my scf 
> in a parallel calculation.
> >
> >In the bandstructure calculation I am getting error at lapw2 run. I 
> saw at the beginning of case.output2up that it says " Running LAPW2 in 
> single processor
> >mode" which is the reason to crash. But I have put "-p" switch in my 
> command. Bellow is the steps I tried. First two commands completed 
> without error. But I
> >cannot figure out why lapw2 do not go to parallel mode.
> >
> >
> >x lapw1 -band -orb -up -p
> >x lapw1 -band -orb -dn -p
> >x lapw2 -qtl -band -up -p -so
> >
> >
> >Can you please let me know how to solve this issue
> >
> >Thank you
> >Inoka
> >
> >
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