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, [email protected] 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 <[email protected]>
Reply-To: A Mailing list for WIEN2k users
<[email protected]>
To: A Mailing list for WIEN2k users <[email protected]>
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
<[email protected]> 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 <[email protected]>
Reply-To: A Mailing list for WIEN2k users
<[email protected]>
To: A Mailing list for WIEN2k users <[email protected]>
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:[email protected]
Date:04/14/2013 07:48 PM
To:"A Mailing list for WIEN2k users" <[email protected]>
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: [email protected] WWW:
http://info.tuwien.ac.at/theochem/
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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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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: [email protected] WWW:
http://info.tuwien.ac.at/theochem/
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