[Wien] Two questions

[mkhsabra at aec.org.sy]

Dear Dr. Andersen;

 Thanks a lot again for your help.

   I have run Lapw's for many systems with 16 and 32 atoms per unit cell. But 
for cells with 48 and 64 atom it does not.

I add swap, it was about 1 Gb and now more than 2 Gm , RAM is 512 Mb.
I tried Gmax 8 and 9 and K points about 20 , also it did not work.

I do not have the Intel compiler now, I note that NMATMAX parameter is 3500, 
is it enough for cell with 48 or 64 atoms.
 
Than you
 
M. K. Sabra

> Dear Mr. Sabra,
> 
> your problem seems to be lapw1, not lapw2... the "segmentation fault"... 
> so either you are running out of memory (add swap space or RAM, or 
> decrase Gmax), or you have a buggy compiler that causes addressing 
> outside of the valid memory segments (big arrays), and you might try to 
> solve it by relaxing the compiler optimizations (-O3 instead of -O5).
> 
> Does your lapw1's run at all?
> Or does it happen already in the step where the k-points are divided?
> 
> Try in a command-line to execute the command "x lapw1 -p" and see what 
> comes out... if it works, try "x lapw2 -p"...
> 
> However, I am wondering why the script doesn't stop before lapw2 then...
> 
> Best regards,
> Torsten Andersen.
> 
> mkhsabra at aec.org.sy wrote:
> >  Dear Dr. Andersen;
> >  
> > Thank you for your help.
> >  
> > Stdout file:
> > 
> >  cp: canot stat '.in.tmp' no such file or directory
> >  rm: canot remove = = == = = =     ==            ==
> > 
> > Dayfile:
> >  
> >  Lapwo -p 
> >  lapw1 -p
> >  parllab1(5) segmantation fault
> >  ..         .. ...
> >  ..            ....
> > 
> >   lapw2 crashed
> > 
> >  lapw2.error file :
> > 
> >  testerror: Error in parallel lapw2.
> >   
> >  It works for cells with 16 or 32 atoms.
> > 
> >   Best wishes
> > 
> >  M. K. Sabra
> > 
> > 
> >>> Dear All wien users;
> >>>
> >>> 1- I wish you all  a very happy new year.
> >>>
> >>> 2- I am trying to build a supercell (2x2x2) of InP. I have got 64 atoms
> in
> >>
> >>>the *.struct file. But also I have got error:
> >>> testerror: parallel lapw2 error. 
> >>> How can I solve it. where the Gmax 9 ant no. k points is 27.
> >>
> >>Well, what is at the end of the dayfile? And in the other error files 
> >>from lapw2?
> >>
> >>It could mean that communication is too slow between the computers, and 
> >>it could also just be a statistical error... what happens if you run 
> >>lapw2 again?
> >>
> >>
> >>> 3- The 64 atoms ar generated from 10 inequvelant atoms. Do the
> >>
> >>calculations 
> >>
> >>>consider only the inequvelant atoms or all atoms in the struct file.
> >>>
> >>
> >>Do they have different (and negative) numbers? Otherwise sgroup will 
> >>reduce the struct file again...
> >>
> >>A calculation always consider all atoms in the struct file, once 
> >>init_lapw has been successfully run.
> >>
> >>
> >>
> >>> please help
> >>>
> >>> best wihes
> >>>
> >>> M. K. Sabra
> >>>
> >>>  
> >>>
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> >>>
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> >>>
> >>
> >>-- 
> >>Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
> >>AG Hübner, Department of Physics, Kaiserslautern University
> >>http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
> >>
> >>Symposium on Excited-state properties of solids, Mannheim 2005:
> >>See: http://cmt.physik.uni-kl.de/XSM05/
> >>
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> >>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>
> > 
> > 
> > 
> > 
> > 
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> 
> -- 
> Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
> AG Hübner, Department of Physics, Kaiserslautern University
> http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
> 
> Symposium on Excited-state properties of solids, Mannheim 2005:
> See: http://cmt.physik.uni-kl.de/XSM05/
> 
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