[Wien] Multicore on i7 iMac
pluto at physics.ucdavis.edu
pluto at physics.ucdavis.edu
Wed Apr 17 23:03:44 CEST 2013
Dear Prof. Blaha and WIEN2k experts,
I have 4 physical cores (Intel(R) Core(TM) i7-3770 CPU @ 3.40GHz). It
seems that on my compilation using HT and filling up all 8 threads makes
some particular calculation just a bit faster compared to the settings you
have suggested, but with HT CPU gets more hot (fan is on more often), so
it makes no sense. I will use the settings you have recommended.
I have now an error for the slab with spin-polarized but without spin
orbit (see below part of STDOUT file). I tried to look at old emails from
this group, but could not quickly find a solution. Same slab has converged
before in a non-parallel mode with spin-polarized and with spin-orbit. I
use cutoff 8 Ry and:
K-VECTORS FROM UNIT:4 -11.0 5.5 933 emin/emax/nband
in case.in1c.
Regards,
Lukasz
...
CORE END
CORE END
MIXER END
in cycle 22 ETEST: .3816818050000000 CTEST: 1.9705727
LAPW0 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW2 - FERMI; weighs written
LAPW2 END
LAPW2 END
SUMPARA END
LAPW2 - FERMI; weighs written
LAPW2 END
LAPW2 END
SUMPARA END
CORE END
CORE END
MIXER END
in cycle 23 ETEST: .2942263650000000 CTEST: 2.3441252
LAPW0 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
FERMI - Error
cp: .in.tmp: No such file or directory
> stop error
How many "real" cores do you have ? Most likely only 4 (the 8 comes from
hyperthreading, but for numerical intensive application one should
probably not use hyperthreading).
So the "best" performance can probably be reached either by:
OMP_NUM_THREADS=2 and 2 lines in .machines or
OMP_NUM_THREADS=1 and 4 lines in .machines
(it may even depend on the number of k-points in the specific case ..)
On 04/16/2013 02:49 PM, pluto at physics.ucdavis.edu wrote:
> 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
>>>>>
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> 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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>>>>>
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
>>>>> Wien at zeus.theochem.tuwien.ac.at
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>>>>> SEARCH the MAILING-LIST at:
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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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>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>> 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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>
>
> _______________________________________________
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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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