[Wien] problem in making case.vectorup_1

[Peter Blaha]

Did you make a    ".machines" file ?

Please read the UG.

Am 29.02.2012 14:13, schrieb Saba k:
>
> Dear all,
>   I use Wien2k 10.0,
>
>           Mkl 10.2.5.035
>
>           Ifort 11.1
>
> on OS suse11.3, cpu : Intel quad 64 bit, I don't use mpi
>
> I study a fcc bulk,
>
> It is a complex system and also spin polarized then I have lapw1c up
>
> and lapw1c dn
>
> I use the command " runsp_lapw -it -in1new 3 -cc 0.00001 -p"
>
> I compiled my Wien2k and I can run the case without parallel great
>
> but the problem happens when I have parallel run
>
> it crashes at lapw2 because it can not find case.energyup_1
>
> I checked to see what is going
>
> I checked before the run testpara_lapw :   ok
>
> then
>
> I saw it makes following files
>
>
> case.klist_1dnlapw1_1.defuplapw1_1.def
>
> case.klist_2dnlapw1_2.defuplapw1_2.def
>
> case.klist_3dnlapw1_3.defuplapw1_3.def
>
> case.klist_4dnlapw1_4.defuplapw1_4.def
>
> but instead of making
>
> case.vectorup_1, case.vectorup_2, case.vectorup_3, case.vectorup_4; the same  for dn
>
> it only makes case.vectorup & case.vectordn, later only case.energyup & case.energydn
>
> then, at the moment of lapw2 it looks for case.energyup_1 and it can not find it , so it crashes
>
> As vector files are scratch files, what do you think about my problem and how I can solve it?
>
> Thanks in advance
>
>
> Saba Khosh
>
> ps as I do not have a memory shared then during compile I said this option no
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------