[Wien] Multicore on i7 iMac
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Apr 16 14:29:43 CEST 2013
Your .machines file is wrong. It contains more than one hostname per
line (or has a localhost:2)
With the proper .machines file, mpirun is not needed:
> bash: mpirun: command not found
-------------------- .machines --------------
1:localhost
1:localhost
This file with split the klist into two parts and run two lapw1-jobs
simultaneously.
On 04/16/2013 11:48 AM, pluto at physics.ucdavis.edu wrote:
> Hello Prof. Blaha, Prof. Marks,
>
> ssh localhost works now without login!!
>
> I have more errors now when trying to run parallel mode, see below.
>
> In UG there are sections 5.5.1 (k-point parallelization) and 5.5.2 (MPI
> parallelization). I understand these two modes are separate, and I would
> like to focus on k-point parallelization for now. I am not sure why there
> is an error regarding the mpirun. My parallel_options file is now:
>
> setenv USE_REMOTE 0
> setenv MPI_REMOTE "1"
> setenv WIEN_GRANULARITY 1
>
> But with other options I have the same error.
>
> I would appreciate if there is something obvious which I do wrong. In any
> case I will continue to work on the issue with my IT department here.
>
> Regards,
> Lukasz
>
>
>
> LAPW0 END
> bash: mpirun: command not found
>
> real 0m0.001s
> user 0m0.000s
> sys 0m0.000s
> Mo-bulk-so.scf1_1: No such file or directory.
> ERROR IN OPENING UNIT: 9
> FILENAME:
> ./Mo-bulk-so.vector_1
> STATUS: old FORM:unformatted
> OPEN FAILED
>
>
>
>
> -------- Original Message --------
> Subject: Re: [Wien] Multicore on i7 iMac
> Date: Mon, 15 Apr 2013 08:49:39 -0500
> From: Laurence Marks <L-marks at northwestern.edu>
> 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>
>
> You may also be able to turn off USE_REMOTE and MPI_REMOTE (set both
> to 0) and/or use something other than ssh to launch processes.
>
> On Mon, Apr 15, 2013 at 8:33 AM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at> wrote:
>> 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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>> SEARCH the MAILING-LIST at:
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>
>
>
> -- Professor Laurence Marks Department of Materials Science and
> Engineering Northwestern University www.numis.northwestern.edu
> 1-847-491-3996 "Research is to see what everybody else has seen, and to
> think what nobody else has thought" Albert Szent-Gyorgi
> _______________________________________________ Wien mailing list
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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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