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From: "Txema Mercero (En)" <jm.mercero@ehu.es>
To: nwchem-users@emsl.pnl.gov
Subject: Re: [NWCHEM] Problems with parallel PSPW
Date: Mon, 11 Feb 2008 17:12:34 +0100
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Thanks Jorg for your message.

Monday 11 February 2008-ean, J=F6rg Sa=DFmannshausen-k idatzi zuen:
> Dear Txema Mercero ,
>
> what happens if you don't use:
>  setenv USE_MPIF y

I have not tried this, but that is how I compiled nwchem 5.0 and it works=20
fine. May it help if I do not define USE_MPIF ?

> and how did you submit your job? With MPI you need to specify some kind
> of 'hostlist' so MPI 'knows' which hosts to use. Different MPI
> implementation do that differently, so here you have to consult your
> documentation.
>
It is not a mpirun syntax problem. I am ware of that. Note that I can run=20
properly for instance and mp2, or DFT geometry optimization in 2/4 processo=
rs=20
(on a single node) and  many other mpi based programs properly.

> It appears to me as if you did not start your run properly. Usually that
> would be something like:
>
> mpiexec [options] [executable program] input.data
>
> Just some quick sentiments.
>
> Best wishes
>
> J=F6rg
>