[Wien] Multicore on i7 iMac

Tue Apr 16 11:48:46 CEST 2013

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/
> --------------------------------------------------------------------------
> _______________________________________________
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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
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