[Wien] supercell problem of Al2O3

[swati chaudhury]

Hi Fecher and all Wien users,
  Thanks for your suggestions.
  I have installed latest version of Wien2k with fortran compiler 10 and mkl 9.1.
  The problem is resolved at present. No segmentation fault occurs in Al2O3 supercell with 20 Bohr slab (same all previous inputs).
  But a remarkable change I have noticed that number of plane waves of the system is reduced to 3 lakhs something from 5 lakhs something. I don't know  is it change my calculation a lot or not?
   
  Regards.
  Swati.


Gerhard Fecher <fecher at uni-mainz.de> wrote:  The Intel homepage tells:

The Intel Fortran Compilers 8.0 or higher allocate more
temporaries on the stack than previous Intel Fortran
compilers. Temporaries include automatic arrays and array sub-sections
corresponding to actual arguments. If the program is not afforded
adequate stack space at runtime relative to the total size of the
temporaries, the program will terminate with a segmentation fault on
Linux. On Linux, the stack space can be increased
using (e.g. ulimit -s unlimited) for bash shell or (e.g. 
limit stacksize unlimited) for csh shell.

For Intel Fortran Compilers 10.0: The heap-arrays compiler
option directs the compiler to put the automatic arrays and arrays
created for temporary computations on the heap instead of the stack.

Note: The size of "unlimited" varies by Linux
configuration, so you may need to specify a larger, specific number to
ulimit (for example, 999999999). On Linux also note
that many 32bit Linux distributions ship with a pthread
static library (libpthread.a) that at runtime will fix the
stacksize to 2093056 bytes regardless of the ulimit setting. To
avoid this problem do not link with the -static option or the
-fast option. Instead of -fast, use options: -ipo -O3
-no-prec-div -xP. This only affects the 32bit Linux
distributions and does not apply to the 64bit Linux
distributions.

So it is seems to be just another handbook-not-read-error. :-(


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von swati chaudhury
Gesendet: Di 02.10.2007 08:37
An: A Mailing list for WIEN2k users
Betreff: [Wien] supercell problem of Al2O3

Dear all Wien users,
I want to calculate Al2O3 supercell with slab in Wien2k.Upto 18 Bohr slab, the calculation is o.k with RKmax=5.50 and Rmt=1.66,k-point=1.
When the slab is 20 bohr, I have got lapw1 error i.e. segmentation fault message.
I have already done, ulimit -s unlimited -in bashrc.
limit stacksize unlimited-in lapw0para &x_lapw .

So ,what can I do now? Please suggest me.
Thanks.
swati 

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