[Wien] MPI setup on a multicore maschine

[tran at theochem.tuwien.ac.at]

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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