[Wien] Error coming from .timeso_X

[Maciej Polak]

 Thank you for your answer and suggestions. 
 
 I tried the same calculation with a ridiculous amount of memory (200GB, while non so calculations finish easily on 10 GB), and a recompiled lapwso. Nothing changed unfortunately...
I'm lost now, and have no idea how to approach the problem, so I appreciate any further help.

Best regards

Maciej Polak


On 06/30/2016 10:10 AM, Lyudmila Dobysheva wrote:
 
 
> 29.06.2016 22:07, Maciej Polak wrote: 
>  
> > I'm curious though, how does it get there? 
> >  
>  
>  I am not a specialist in commands of shell, but there are several 
>  commands writing their output to .timeso in lapwsopara, for example: 
>  (cd $PWD;$t $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]) >>.timeso_$loop & 
>  
>  case.inso looks o'k for me. 
>  
>  
> > case.struct: 
> >  
> > > ATOM -54: X=0.75880142 Y=0.74505482 Z=0.74909811 
> > >  1 NUMBER OF SYMMETRY OPERATIONS 
> > >  
> >  
>  
>  Many atoms, without any symmetry operation, the lattice is with angles of 60 60 60... Maybe this is a reason - not enough memory in computer? too large arrays? 
>  I'd check this by two ways: decreasing number of atoms, or increasing size of memory (maybe, recompile lapwso). As far as I remember, lapwso requires more memory, twice at least, cpmpared to usual lapw1 lapw2. 
>  
>  
> >  
> > > 29.06.2016 12:11, Maciej Polak wrote: 
> > >  
> > > > I have trouble with running run_lapw with the "so" switch in parallel. 
> > > >  I narrowed down the origin of this error to be located in .timeso_X 
> > > >  files (.timeso_1). 
> > > >  
> > > > > info in pzheevx16 5 2 1 
> > > > >  { 1, 0}: On entry to 
> > > > >  PZUNMTR parameter number 5 had an illegal value 
> > > > >  info in pzheevx16: 5 
> > > > >  { 1, 1}: On entry to 
> > > > >  PZSTEIN parameter number 4 had an illegal value 
> > > > >  
> > > >  
> > >  
> >  
>  
>  Best wishes 
>  Lyudmila Dobysheva 
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