[Wien] WIEN2K, ifc8.1 and MKL 7.2

Jeff Spirko spirko at lehigh.edu
Wed Mar 23 16:59:30 CET 2005

On Wed, Mar 23, 2005 at 11:54:56AM +0100, arnaud vasseur wrote:
>    I  have  succeeded  to  compile  WIEN2K with the ifc Version 8.1 Build
>    20050207Z  Package  ID:  l_fc_pc_8.1.024 and mkl 7.2. The program runs
>    well  for  the  TiC example. However, when I try to run big case lapw1
>    crash!. I have try to increase to the maximum NMATMAX and NUME and use
>    ulimit  -a and nothing is made!!.  The download precompiled lapw1 file
>    run very well for my big cases!!

Some questions for you:

1.  When using the precompiled lapw1, what is the RKMax that it ends
    up using?  ("grep :RKM *scf")

2.  When using your lapw1, how much memory is it using?  ("top",
    then watch the memory usage until the crash)

You may have to *decrease* the NMATMAX to prevent lapw1 from using
too large of a RKMax and running out of memory.  That is what the
NMATMAX parameter is for.

Jeff Spirko   spirko at lehigh.edu   spirko at yahoo.com   WD3V   |=>

The study of non-linear physics is like the study of non-elephant biology.

All theoretical chemistry is really physics;
and all theoretical chemists know it. -- Richard P. Feynman 

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