[Wien] Wien2k stops completely

[Torsten Andersen]

Dear Mr. Konior,

try again with the Intel Fortran, it is probably an optimization problem 
of the compiler in combination with a rights problem... good designed 
compilers should not allow a user program to reset the computer. 
Alternatively, install the compiler from a user account, since when 
installing it as root you give it too many privileges.

Best regards,
Torsten Andersen.

konior at if.uj.edu.pl wrote:
> Dear Wien2k users,
> 
> We installed Wien2k and run test for simple systems without any problem.
> 
> Then, the trouble came when I started calculations for bigger systems, around 20 atoms par 
> unit cell or more. For some unknown reasons, the 'lapw1c' part either stops the whole 
> computer completely or sometimes makes the computer reset. Even more surprisingly, I 
> checked that running Wien2k with for the same system generally goes further (in time, but 
> not always till the end of the iteration) if simultaneously another program is running.
> 
> The machine is 2 x Xeon 3.2 GHz with 8 GB RAM, plus the Mandriva Linux, the compiler is 
> Lahey Fortran 95 for Linux. Previously, with the Fedora Linux plus IFORT I found the same 
> behavior.
> 
> I run Wien2k on many variations, on one, two, three, or four processors, alone or with some 
> other programs running. I suspect that probably our machine (memory, motherboard, 
> processor) has some failure, but how to prove it?
> 
> Did anyone of you have similar problems? Any help or suggestions would be appreciated.
> 
> 
> Greetings,
> 
> --
> Jerzy Konior
> Institute of Physics
> Jagellonian University
> Krakow, Poland
> 
> 
> Pozdrawiam,
> 
> --
> Jerzy Konior
> 
> 
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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/