[Wien] crash and restart in min_lapw

[Peter Blaha]

Most likely a problem with your NFS filesystem. The energy files are written
in the lapw1 step, but for some reasons (network or server overload) the NFS
does not complete the task.

Try again.

P. Ganesh schrieb:
> Dear All,
> 
> Wish you all a very Happy New Year.
> 
> I am performing structural optimization using the program "min_lapw" 
> which for a given lattice geometry minimizes the forces by moving the 
> ionic positions.  I am performing this calculation in a parallel 
> environment.  After a few iterations (say at iteration 4 of min 
> routine), the program crashes while performing lapw2.  I would like to 
> know why it crashed?  The "lapw2.error" has the following entry:
> 
> Error in LAPW2
> **  testerror: Error in Parallel LAPW2
> 
> 
> The "job.err" file has last few lines as:
> .......
>  LAPW1 END
> forrtl: severe (24): end-of-file during read, unit 30, file 
> /home/pganesh/WIEN2k/BSCCO/Vol-1%/BSCCO/BSCCO.energy_9
> Image              PC                Routine            Line        Source
> lapw2              000000000089685B  Unknown               Unknown  Unknown
> lapw2              0000000000894D3A  Unknown               Unknown  Unknown
> lapw2              000000000086A5B8  Unknown               Unknown  Unknown
> lapw2              000000000083A070  Unknown               Unknown  Unknown
> lapw2              0000000000839CC0  Unknown               Unknown  Unknown
> lapw2              0000000000852312  Unknown               Unknown  Unknown
> lapw2              00000000004258A6  fermi_                     60  
> fermi_tmp_.F
> lapw2              00000000004528FE  MAIN__                    258  
> lapw2_tmp_.F
> lapw2              000000000040996A  Unknown               Unknown  Unknown
> libc.so.6          00000035FA61C4BB  Unknown               Unknown  Unknown
> lapw2              00000000004098AA  Unknown               Unknown  Unknown
> cp: cannot stat `.in.tmp': No such file or directory
> rm: cannot remove `.in.tmp': No such file or directory
> rm: cannot remove `.in.tmp1': No such file or directory
> 
> The last line of "BSCCO.energy_9" is incomplete I see.  Apparently, it 
> looks like the file was being read before it has been written 
> completely.  But I am not sure what is going on.
> 
> Now that the job has crashed after performing several iterations, I 
> would like to continue it from where it stopped.  Performing "min_lapw 
> -NI -p" should do this I suppose?
> 
> Thanks for your suggestions.
> 
> Ganesh
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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