[Wien] WIEN2K, ifc8.1 and MKL 7.2
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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