[Wien] MPI setup on a multicore maschine
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Oct 23 08:36:54 CEST 2013
There IS A PROBLEM with your .machines file.
The hf:... line is incorrect (leading to the errors in the script)
Remove this line.
And set the weight of the localhost lines identical.
On 10/23/2013 08:34 AM, Martin Gmitra wrote:
> Dear all,
>
> Thanks for replays. In the machine there is no problem to run k-point
> parallelized calculations.
>
> The .machines file for the MPI run has the form:
> lapw0:localhost:4
> 1:localhost:4
> 2:localhost:4
> hf:localhost:4
> granularity:1
>
>
> It is a Debian system with sym link /bin/csh -> /etc/alternatives/csh
> dpkg -l csh gives
> ii csh 20070713-2
> Shell with C-like syntax, standard login shell on BSD
> systems
>
>
> I tried to replace csh by tcsh in header of lapw1para script:
> #!/bin/csh -f by #!/bin/tcsh -f
> but there is the same error: @: Expression Syntax.
> The tcsh version:
> tcsh 6.17.02 (Astron) 2010-05-12 (x86_64-unknown-linux) options
> wide,nls,dl,al,kan,rh,nd,color,filec
>
>
> Mine problem is between the lines 266-277 in lapw1para script:
>
> set i = 1
> set sumn = 0
> while ($i <= $#weigh)
> @ weigh[$i] *= $klist
> @ weigh[$i] /= $sumw
> @ weigh[$i] /= $granularity
> if ($weigh[$i] == 0 ) then
> @ weigh[$i] ++ # oops, we divided by too big a number
> endif
> @ sumn += $weigh[$i]
> @ i ++
> end
>
> Thanks in advance for any suggestion,
> Martin Gmitra
> Uni Regensburg
>
>
> On Wed, Oct 23, 2013 at 7:51 AM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at> wrote:
>> Wrong syntax. You need a "speed" parameter. But of course, the speed should
>> be
>> the same for shared memory:
>>
>>
>> 1:localhost:4
>> 1:localhost:4
>>
>> Am 22.10.2013 18:42, schrieb Oliver Albertini:
>>>
>>> If the jobs are all on the same localhost, then they should all be set up
>>> with the same speed:
>>>
>>> lapw0:localhost:4
>>> localhost:4
>>> localhost:4
>>> granularity:1
>>>
>>>
>>> On Tue, Oct 22, 2013 at 2:21 AM, <tran at theochem.tuwien.ac.at
>>> <mailto:tran at theochem.tuwien.ac.at>> wrote:
>>>
>>> Hi,
>>>
>>> I don't know what is the problem, but I can just say that
>>> in .machines there is no line specific for the HF module.
>>> If lapw1 and lapw2 are run in parallel, then this will be the same for
>>> hf.
>>>
>>> F. Tran
>>>
>>>
>>> On Tue, 22 Oct 2013, Martin Gmitra wrote:
>>>
>>> Dear Wien2k users,
>>>
>>> We are running recent version of Wien2k v13.1 in k-point
>>> parallelization. To perform
>>> screened HF we believe that MPI parallelization would speed up our
>>> calculations.
>>> The calculations are intended for test reasons to be run on a
>>> local
>>> multicore maschine.
>>>
>>> Our .machines file looks like:
>>> lapw0:localhost:4
>>> 1:localhost:4
>>> 2:localhost:4
>>> hf:localhost:4
>>> granularity:1
>>>
>>> Invoking x lapw0 -p
>>> starting parallel lapw0 at Tue Oct 22 09:15:48 CEST 2013
>>> -------- .machine0 : 4 processors
>>> LAPW0 END
>>> LAPW0 END
>>> LAPW0 END
>>> LAPW0 END
>>> 58.2u 0.6s 0:16.92 348.4% 0+0k 0+37528io 21pf+0w
>>>
>>> run lapw0 in parallel while
>>> x lapw1 -up -c -p
>>> starting parallel lapw1 at Tue Oct 22 09:18:30 CEST 2013
>>> -> starting parallel LAPW1 jobs at Tue Oct 22 09:18:30 CEST 2013
>>> running LAPW1 in parallel mode (using .machines)
>>> Granularity set to 1
>>> Extrafine unset
>>> @: Expression Syntax.
>>> 0.0u 0.0s 0:00.10 10.0% 0+0k 0+64io 0pf+0w
>>> error: command /temp_local/CODES/WIEN2k_v13___mpi/lapw1cpara -up
>>> -c
>>>
>>> uplapw1.def failed
>>>
>>> The parallel_options file looks like:
>>> setenv TASKSET "no"
>>> setenv USE_REMOTE 0
>>> setenv MPI_REMOTE 0
>>> setenv WIEN_GRANULARITY 1
>>>
>>> Before starting the tests we load all libs from intel compiler
>>> sets WIENROOT and
>>> export TASKSET="no"
>>> export USE_REMOTE=0
>>> export MPI_REMOTE=0
>>> export WIEN_GRANULARITY=1
>>> export WIEN_MPIRUN="mpirun -np _NP_ -machinefile _HOSTS_
>>> _EXEC_"
>>>
>>> Do you have any idea while lapw1 does not start?
>>> Many thanks in advance,
>>>
>>> Martin Gmitra
>>> Uni Regensburg
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>>
>> --
>> -----------------------------------------
>> Peter Blaha
>> Inst. Materials Chemistry, TU Vienna
>> Getreidemarkt 9, A-1060 Vienna, Austria
>> Tel: +43-1-5880115671
>> Fax: +43-1-5880115698
>> email: pblaha at theochem.tuwien.ac.at
>> -----------------------------------------
>>
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--
P.Blaha
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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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