[Wien] Multicore on i7 iMac

[Peter Blaha]

Try it again. I think it ask this disturbing question only once !

otherwise:   you must be able to do:

ssh localhost

and login without any other response.

> The authenticity of host 'localhost (::1)' can't be established.
> RSA key fingerprint is 50:c3:da:fa:0c:35:c5:aa:d1:b4:c1:52:a1:18:08:c2.
> Are you sure you want to continue connecting (yes/no)? yes
>
> ^C
>
>
>
>
>
> -------- Original Message --------
> Subject: 	Re: [Wien] Multicore on i7 iMac
> Date: 	Mon, 15 Apr 2013 08:16:11 +0200
> From: 	Peter Blaha <pblaha at theochem.tuwien.ac.at>
> Reply-To: 	A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> To: 	A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>
> As you could see from your "top" command, only 1 core is used.
>
> The "simplest" thing is to set:
>
> export OMP_NUM_THREADS=2 (or 4)    (a commented line is already in your
> .bashrc after  "userconfig_lapw")
>
> This will use 2 (4) cores for parts of WIEN2k which uses the mkl-library.
> ---------------------------
> Next is k-parallel mode   (see UG for description), where you can use all
> your cores.
>
> We also have mpi-parallel, but I would not recommend it for a single mac,
> unless you have a problem with just one k-point.
>
> Please also notice the recent posting on the mailing-list about a
> recommended compiler option for a Mac (-heap-arrays), otherwise you cannot
> run wien2k on larger systems
>
> Peter Blaha
>
>
>
> From:pluto at physics.ucdavis.edu
> Date:04/14/2013 07:48 PM
> To:"A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
>
> Hello WIEN2k experts,
>
> I have a very simple question.
>
> Do I need to edit the .machines file for the multicore operation of the
> Intel i7 Quad Core CPU?
>
> My IT department (in FZ Juelich, Germany) has helped to compile Wien2k on
> an iMac with i7 CPU. It works very nice, no problem to calculate 15 layer
> slab. However, I have a feeling, that all is done on a single core, and
> this is a real waste to time. I attach the screenshot of "top" program
> under the terminal, with lapw1c doing 100 k-points for band structure.
>
> Regards,
> Lukasz
>
>
>
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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