[Wien] lapw2 mpi parallelization limits

Scott Beardsley scott at cse.ucdavis.edu
Mon Mar 16 20:01:59 CET 2009


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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