[Wien] MPI setup on a multicore maschine
Martin Gmitra
martin.gmitra at gmail.com
Wed Oct 23 08:34:06 CEST 2013
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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