[Wien] crash and restart in min_lapw

[P. Ganesh]

Dear Prof. Blaha,

Yes, restarting things seem to work fine, and with the -NI option I can 
continue from where things stopped.

Thanks,
Ganesh

Peter Blaha wrote:
> 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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>>     
>
>   


-- 
It is the very mind itself
That leads the mind astray;
Of the mind,
It is essential to lose it,
But, do not be mindless.
(The Unfettered Mind)

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