[Wien] Error in parallel lapw1

[Peter Blaha]

More than trivial !

I'm sure, it does not work on your local computer either.
The error says:
   >  'INILPW' - can't open unit: 18
   >  'INILPW' -        filename: test.vsp
but you searched and found:
   > The files test.vspup, test.vspdn ...

When you have a spin-polarized case, you have to use

x lapw1 -p -up  (and -dn)  (or for scf use runsp_lapw, not run_lapw).

ROBERTO LUIS IGLESIAS PASTRANA schrieb:
> Hello all!
> 
> I'm trying to do a parallel calculation in a test system, which needs spin polarization. The machine is a 50 dual-node Xeon processor cluster. The Wien2k version is 08_3. I've searched the mailing list for problems similar to mine, but the few possible solutions I found do not help. 
> I use a small PBS script, based on the one appearing in the FAQ. If you need to take a look at it, let me know. The error is always:
> 
>  'INILPW' - can't open unit: 18
>  'INILPW' -        filename: test.vsp
>  'INILPW' -          status: old          form: formatted
>  'LAPW1' - INILPW aborted unsuccessfully.
> 
> The files test.vspup, test.vspdn and test.vsp_st are there and not empty. I don't see anything peculiar in them.
> 
> There is a post in the mailing list that states that this problem got solved wuth a new .machines file, since the original one had only one node:
> 
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-September/011427.html
> 
> This is not my case, I think. My .machines file is:
> 
> 1:yed16:1
> 1:yed16:1
> 1:yed15:1
> 1:yed15:1
> 1:yed14:1
> 1:yed14:1
> 1:yed13:1
> 1:yed13:1
> granularity:1
> extrafine:1
> 
> which from testpara_lapw would give:
> 
> [iglesias at jaula02 test]$ testpara_lapw 
> 
> #####################################################
> #                     TESTPARA                      #
> #####################################################
> 
> Test: LAPW1 in parallel mode (using .machines)
> Granularity set to 1
> Extrafine set
> 
>     klist:       500
>     machines:    yed16 yed16 yed15 yed15 yed14 yed14 yed13 yed13
>     procs:       8
>     weigh(old):  1 1 1 1 1 1 1 1
>     sumw:        8
>     granularity: 1
>     weigh(new):  62 62 62 62 62 62 62 62
> 
> Distribution of k-point (under ideal conditions)
> will be:
> 
> 1 : yed16(62) 62k 
> 2 : yed16(62) 62k 
> 3 : yed15(62) 62k 
> 4 : yed15(62) 62k 
> 5 : yed14(62) 62k 
> 6 : yed14(62) 62k 
> 7 : yed13(62) 62k 
> 8 : yed13(62) 62k 
> 9 : yed16(62) 1k 
> 10 : yed16(62) 1k 
> 11 : yed15(62) 1k 
> 12 : yed15(62) 1k 
> 
> It would therefore process 62 k-points in each of the 8 nodes (496 processes) and the remaining 4 one on each node whenever thay are free.
> Without using the script, that is, issuing runsp_lapw -p from a terminal window, there are no problems. That should make use of the former .machines file. With the script the errors are as the one above for each lapw1 that is distributed to the nodes. In that case:
> 
> [iglesias at jaula02 test]$ testpara1_lapw 
> 
> #####################################################
> #                     TESTPARA1                     #
> #####################################################
> 
> Wed Oct 15 18:53:22 CEST 2008
> 
>     lapw1para exited due to an ERROR
>     Check *.error files
> 
> If I try from the terminal window:
> 
> [iglesias at jaula02 test]$ lapw1 -p lapw1.def
> LAPW1 - Error
> 
> simply.
> 
> On doing:
> 
> x lapw1 -p
> 
> it crashes again on each node, successively. 
> 
> Any suggestions? Thanks a lot in advance for your help!
> 
> Cheers
> 
> Roberto
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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