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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