[Wien] crash and restart in min_lapw

P. Ganesh pganesh at ciw.edu
Sun Jan 4 20:57:07 CET 2009


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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