[Wien] lapw2 mpi parallelization limits

[Laurence Marks]

The :8 instruction works fine, I routinely use it.

Does the straight command
mpirun -np 16 -machinefile .machine1 /path/to/wien/lapw2_mpi uplapw2_1.def 1

work?

On Mon, Mar 16, 2009 at 3:34 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at> wrote:
> We run routinely on more cpus.
>
> Hard to guess what could go wrong.
>
> A possible test: use a .machines file with
> 1:compute-0-13 compute-0-13 compute-0-13 ....
> (I have not tested the :8 instructuion, although it should work)
>
> A possible patch:  lapw2para uses the    ".processes" file (generated by
>  lapw1 step). You may want to edit it so that lapw2 uses less cpus.
>
> Scott Beardsley schrieb:
>> I'm running into a problem where lapw2 crashes when using > 4cpus. I'm
>> hoping someone else has been down this road before. Are there any limits
>> to lapw2_mpi? It seems like a job using 4 cpus is fine but 5 cpus
>> crashes with a timeout. I'm using strictly MPI-only parallelization with
>> WIEN 9.01 (plus patches). The problem is with the following command
>> (this runs after "x lapw2 -up -p"):
>>
>> $ mpirun -np 16 -machinefile .machine1 /path/to/wien/lapw2_mpi
>> uplapw2_1.def 1
>>
>> My parallel_options looks like:
>>
>> setenv USE_REMOTE 0
>> setenv WIEN_GRANULARITY 1
>> setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"
>>
>> If I set up my environment and run the following everything works fine:
>>
>> $ mpirun -np 4 -machinefile .machine1 /path/to/wien/lapw2_mpi
>> uplapw2_1.def 1
>>
>> I've noticed that the lapw2 step only takes ~ 25secs. Is there any way
>> to specify how many cpus you want to use for lapw2? If it only takes
>> 1/4min that is ok with 4cpus but the other stages take longer and I'd
>> like to use more than 4cpus there. My machines file looks like this:
>>
>> lapw0: compute-0-13:8 compute-0-19:8
>> 1: compute-0-13:8 compute-0-19:8
>> granularity:1
>> extrafine:1
>>
>> If you need more info or want to reproduce let me know what config files
>> I should send.
>>
>> Scott
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.