[Wien] wien2k, gotoblas and multi threads

[Todd Pfaff]

Since I didn't get any responses yet, let me try to express my
questions differently...

I'm looking for advice from anyone who is building and running wien2k
on a single multicore machine, doing k-point parallelization, using
either gfortran + gotoblas or other compilers and libraries.

I'm not trying to use wien2k with mpi and scalapack yet.

I'd like to see some typical wien2k OPTIONS files for such builds.

How do you take advantage of the multiple cores?  Or more precisely,
how do you specify how many cores the wien2k processes should use?
Do you need a .machines file?  If so, what does the .machines file
look like in this case?

Any advice is appreciated!

Thanks,
--
Todd Pfaff <pfaff at mcmaster.ca>
Research & High-Performance Computing Support
McMaster University, Hamilton, Ontario, Canada
http://www.rhpcs.mcmaster.ca/~pfaff

On Thu, 7 Aug 2008, Todd Pfaff wrote:

> We're using:
>
>  wien2k-08.2-20080407
>
> built with:
>
>  GNU Fortran (GCC) 4.2.3 (4.2.3-6mnb1)
>  GotoBLAS-1.26
>
> and running on an 8 core (2 x quad core) Xeon machine.
>
> Can wien2k take advantage of multithreading inherent to GotoBLAS
> when either GOTO_NUM_THREADS or OMP_NUM_THREADS is set?
>
> If so, can someone provide, or direct me to a document about details of
> the best way to build and run wien2k for such an environment?
>
> Thank you,
> --
> Todd Pfaff <pfaff at mcmaster.ca>
> Research & High-Performance Computing Support
> McMaster University, Hamilton, Ontario, Canada
> http://www.rhpcs.mcmaster.ca/~pfaff
>
>