[Wien] MPI

[Luis Ogando]

Dear Prof. Marks,

   Thank you again !!
   I will try  it.
   All the best,
                      Luis Ogando



2013/2/20 Laurence Marks <L-marks at northwestern.edu>

> Hmmm.
>
> This is my parallel_options on a machine with openmpi:
>
> setenv USE_REMOTE 1
> setenv MPI_REMOTE 0
> setenv WIEN_GRANULARITY 1
> setenv WIEN_MPIRUN "mpirun -x LD_LIBRARY_PATH -x PATH -np _NP_
> -machinefile _HOSTS_ _EXEC_"
> set a=`grep -e "1:" .machines | grep -v lapw0 | head -1 | cut -f 3 -d:
> | cut -c 1-2`
> #echo $a
> setenv MKL_NUM_THREADS $a
> setenv OMP_NUM_THREADS $a
> setenv MKL_DYNAMIC FALSE
> #echo MKL $MKL_NUM_THREADS $OMP_NUM_THREADS $MKL_DYNAMIC
> if (-e local_options ) source local_options
> set remote = "/bin/csh $WIENROOT/pbsh"
>
> The command pbsh should be in SRC_mpiutil at
> http://www.wien2k.at/reg_user/unsupported/ which has a few other
> things, let me know if I forgot to include it. It is
>
> mpirun -x LD_LIBRARY_PATH -x PATH -np 1 --host $1 /bin/csh -c " $2 "
>
> What this does is use mpirun locally for everything rather than
> communicating via ssh and spawning processes which can sometimes be a
> problem with openmpi.
>
>
> On Wed, Feb 20, 2013 at 10:45 AM, Luis Ogando <lcodacal at gmail.com> wrote:
> > Dear Prof. Marks,
> >
> >    Thank you very much for your prompt answer.
> >    I am using openmpi, but I believe that I am facing some of the tricky
> > issues you mentioned. I work in a SMP machine and the calculation starts
> > fine. After some tens of iterations, MPI suddenly asks for a password and
> > everything goes down to the drain.
> >    I am using open mpi 1.6. Do you recommend any older version ??
> >    All the best,
> >                   Luis Ogando
> >
> >
> >
> >
> > 2013/2/20 Laurence Marks <L-marks at northwestern.edu>
> >>
> >> One that works.
> >>
> >> Some versions of openmpi have problems although that is probably the
> >> best option for the future. There are some tricky issues with openmpi
> >> related to how your flavor of ssh works, there is no standard and some
> >> do not propogate kill commands which means that they can leave
> >> orphans.
> >>
> >> An alternative is mvapich. In a benchmark that I did a few months ago
> >> the Intel mpi was much better for AVX instructions, but that may have
> >> changed.
> >>
> >> Openmpi is easy to compile; mvapich can be a little trickier.
> >>
> >> N.B., if you have fast connections, e.g. infiniband, they are more
> >> than fast enough and I have never seen this as rate limiting with
> >> Wien2k. With ethernet it matters.
> >>
> >> On Wed, Feb 20, 2013 at 10:29 AM, Luis Ogando <lcodacal at gmail.com>
> wrote:
> >> > Dear Wien2k community,
> >> >
> >> >    Is there any recommended flavor and version of an MPI compiler to
> use
> >> > with " Intel(R) Fortran Intel(R) 64 Compiler XE for applications
> running
> >> > on
> >> > Intel(R) 64, Version 12.0.3.174 Build 20110309 " ?
> >> >    All the best,
> >> >                       Luis Ogando
> >>
> >>
> >>
> >> --
> >> Professor Laurence Marks
> >> Department of Materials Science and Engineering
> >> Northwestern University
> >> www.numis.northwestern.edu 1-847-491-3996
> >> "Research is to see what everybody else has seen, and to think what
> >> nobody else has thought"
> >> Albert Szent-Gyorgi
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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