[Wien] Problem in optimize.job

[Gavin Abo]

Try adding to your compile options: -fno-whole-file

You can read more about it here: 
http://forums.fedoraforum.org/showthread.php?t=265072

On 5/14/2012 4:05 PM, Joshua Davis wrote:
> Dear Wien2k Users
>
> I am having trouble getting Optimize.job to run properly properly.  I 
> have fallowed the TiC example in the Userguide, but the code fails and 
> the STDOUT gives the fallowing text:
>
> STOP DSTART ENDS
> 4.0u 0.0s 0:04.07 99.7% 0+0k 0+384io 0pf+0w
> STOP DSTART ENDS
> 4.0u 0.0s 0:04.07 99.7% 0+0k 0+368io 0pf+0w
> 0.0u 0.0s 0:00.02 100.0% 0+0k 0+336io 0pf+0w
> clmextrapol_lapw has generated a new TiCNEW.clmsum
> hup: Command not found.
> STOP  LAPW0 END
> STOP  LAPW1 END
> STOP  LAPW2 END
> STOP  CORE  END
> At line 852 of file mixer.F (unit = 22, file = 'TiCNEW.scf')
> Fortran runtime error: Sequential READ or WRITE not allowed after EOF 
> marker, possibly use REWIND or BACKSPACE
>
> >   stop error
> ERROR status in TiCNEW_vol_-10.0
>
>
> I do not understand why the mixer does not work as a regular SCF will 
> converge just fine.  I have also tried to remove any extra space at 
> the end of optimize.job, but the error is still given.
>
> Our Wien2K should be 11.1 and it was compiled with gfortran 4.6.1 on 
> Ubuntu 11.10.
> Our hardware consists of 24 6-core processors with 48 Gbs of ram and 
> 48 Gbs of scratch.
> We use Open MPI, and I believe our BLAS library is the one supplied 
> with Wien2K.
> (I have ran plenty of regular SCF files in parallel mode (lapw#para) 
> just fine. However, for the problem mentioned above I have not 
> activated parallel mode, and I have fallowed the Userguide the best I 
> can: 1000 k point input, 3% RMT reduction, -6.0Ry separation, pot: 
> PBE'96, RKmax:7.00, GMax:12.00)
>
> Thanks for any help
>
> Josh
>
>
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