[Wien] Multicore on i7 iMac
pluto at physics.ucdavis.edu
pluto at physics.ucdavis.edu
Tue Apr 16 14:49:34 CEST 2013
Dear Prof. Blaha,
Thank you for the answer. In the meantime I have realized this mistake.
I have now all 8 threads practically fully utilized (HT Intel i7 in iMac)
for lapw1 and lapw2. It reduced the iteration from approx. 7.2min to
5.5min (compared to utilizing 4 threads only with OMP_NUM_THREADS).
I think it solves my problems for now. Again thank you for your support
and rapid answers.
Regards,
Lukasz
> 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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>>>>
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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/
>>> --------------------------------------------------------------------------
>>> _______________________________________________
>>> Wien mailing list
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>>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>> -- 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/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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