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<font size=3>Thanks a lot for the fast reply, Peter. I've verified what
you say. Issuing now <br>
x lapw0<br>
x lapw1 -p -up<br>
x lapw1 -p -dn<br>
in a clean initialized test directory works just fine.<br><br>
Using<br>
runsp_lapw -p<br>
from the terminal also works.<br><br>
However, sending the job script with<br>
runsp_lapw -p <br>
gives the same lapw1 error as before. It seems that the problem is in the
script.<br><br>
It's a PBS queuing system, and when submitting, lapw0 works fine, but
then something is wrong with lapw1. I will try to work a little bit more
on the script and see if I find a work around.<br><br>
Best regards!<br><br>
Roberto<br><br>
At 10:34 16/10/2008, you wrote:<br>
<blockquote type=cite class=cite cite="">More than trivial !<br><br>
I'm sure, it does not work on your local computer either.<br>
The error says:<br>
> 'INILPW' - can't open unit: 18<br>
> 'INILPW'
- filename: test.vsp<br>
but you searched and found:<br>
> The files test.vspup, test.vspdn ...<br><br>
When you have a spin-polarized case, you have to use<br><br>
x lapw1 -p -up (and -dn) (or for scf use runsp_lapw, not
run_lapw).<br><br>
ROBERTO LUIS IGLESIAS PASTRANA schrieb:<br>
> Hello all!<br>
> <br>
> 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. <br>
> 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:<br>
> <br>
> 'INILPW' - can't open unit: 18<br>
> 'INILPW' - filename:
test.vsp<br>
> 'INILPW'
- status:
old form:
formatted<br>
> 'LAPW1' - INILPW aborted unsuccessfully.<br>
> <br>
> The files test.vspup, test.vspdn and test.vsp_st are there and not
empty. I don't see anything peculiar in them.<br>
> <br>
> 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:<br>
> <br>
>
<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-September/011427.html" eudora="autourl">
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-September/011427.html</a>
<br>
> <br>
> This is not my case, I think. My .machines file is:<br>
> <br>
> 1:yed16:1<br>
> 1:yed16:1<br>
> 1:yed15:1<br>
> 1:yed15:1<br>
> 1:yed14:1<br>
> 1:yed14:1<br>
> 1:yed13:1<br>
> 1:yed13:1<br>
> granularity:1<br>
> extrafine:1<br>
> <br>
> which from testpara_lapw would give:<br>
> <br>
> [iglesias@jaula02 test]$ testpara_lapw <br>
> <br>
> #####################################################<br>
>
#
TESTPARA
#<br>
> #####################################################<br>
> <br>
> Test: LAPW1 in parallel mode (using .machines)<br>
> Granularity set to 1<br>
> Extrafine set<br>
> <br>
> klist:
500<br>
> machines: yed16 yed16
yed15 yed15 yed14 yed14 yed13 yed13<br>
> procs:
8<br>
> weigh(old): 1 1 1 1 1 1 1 1<br>
>
sumw: 8<br>
> granularity: 1<br>
> weigh(new): 62 62 62 62 62 62 62
62<br>
> <br>
> Distribution of k-point (under ideal conditions)<br>
> will be:<br>
> <br>
> 1 : yed16(62) 62k <br>
> 2 : yed16(62) 62k <br>
> 3 : yed15(62) 62k <br>
> 4 : yed15(62) 62k <br>
> 5 : yed14(62) 62k <br>
> 6 : yed14(62) 62k <br>
> 7 : yed13(62) 62k <br>
> 8 : yed13(62) 62k <br>
> 9 : yed16(62) 1k <br>
> 10 : yed16(62) 1k <br>
> 11 : yed15(62) 1k <br>
> 12 : yed15(62) 1k <br>
> <br>
> 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.<br>
> 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:<br>
> <br>
> [iglesias@jaula02 test]$ testpara1_lapw <br>
> <br>
> #####################################################<br>
>
#
TESTPARA1
#<br>
> #####################################################<br>
> <br>
> Wed Oct 15 18:53:22 CEST 2008<br>
> <br>
> lapw1para exited due to an ERROR<br>
> Check *.error files<br>
> <br>
> If I try from the terminal window:<br>
> <br>
> [iglesias@jaula02 test]$ lapw1 -p lapw1.def<br>
> LAPW1 - Error<br>
> <br>
> simply.<br>
> <br>
> On doing:<br>
> <br>
> x lapw1 -p<br>
> <br>
> it crashes again on each node, successively. <br>
> <br>
> Any suggestions? Thanks a lot in advance for your help!<br>
> <br>
> Cheers<br>
> <br>
> Roberto<br>
> <br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" eudora="autourl">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br>
-- <br><br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone:
+43-1-58801-15671
FAX: +43-1-58801-15698<br>
Email: blaha@theochem.tuwien.ac.at WWW:
<a href="http://info.tuwien.ac.at/theochem/" eudora="autourl">
http://info.tuwien.ac.at/theochem/</a><br>
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<x-sigsep><p></x-sigsep>
Roberto Iglesias Pastrana<br>
Despacho 22<br>
Área de Física Aplicada<br>
Departamento de Física<br>
Facultad de Ciencias<br>
Universidad de Oviedo<br>
C/ Calvo Sotelo, s/n 33007 Oviedo<br>
Tel.: 34 (9) 85102898<br>
34 (9) 85458136<br>
Fax: 34 (9) 85103324<br>
</font><font size=3 color="#0000FF">e-mail:
roberto@uniovi.es</font><font size=3> <br>
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