[Wien] MPI Error

[Laurence Marks]

Confusius say "teach a woman to fish..."

Please read the pages I sent, and search for other ones.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Sat, May 29, 2021, 09:37 Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> The difference beteen lapw0para and lapw1para is that
> lapw0para always executes mpirun on the original node, lapw1para maybe not.
>
> The behavior of lapw1para depends on MPI_REMOTE (set in
> WIEN2k_parallel_options in w2k21.1 (or parallel_options earlier).
> With MPI_REMOTE=1 it will first issue a   ssh nodename and there it does
> the mpirun. This does not work with your settings (probably because you
> do not load the modules in your .bashrc (or .cshrc), but only in your
> slurm-job and your system does not transfer the environment with ssh.
>
> The recommended option for mpi version 2 (all modern mpis) is to set
> MPI_REMOTE to zero. The mpirun command will be issued on the original
> node, but the lapw1_mpi executables will run as given in .machines.
>
> This should solve your problem.
>
> Am 29.05.2021 um 08:39 schrieb leila mollabashi:
> > Dear all wien2k users,
> > Following the previous comment referring me to the admin, I contacted
> > the cluster admin. By the comment of the admin, I recompiled Wien2k
> > successfully using the cluster modules.
> >>Once the blacs problem has been fixed,
> > For example, is the following correct?
> > libmkl_blacs_openmpi_lp64.so =>
> >
> /opt/exp_soft/local/generic/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so
>
> > (0x00002b21efe03000)
> >>the next step is to run lapw0 in
> > sequential and parallel mode.
> >>Add:
> > x lapw0     and check the case.output0 and case.scf0 files (copy them to
> > a different name) as well as the message from the queuing system. ...
> > The “x lapw0” and “mpirun -np 4 $WIENROOT/lapw0_mpi lapw0.def” are
> > interactively executed correctly.
> > The “x lapw0 -p” is also correctly executed using the following
> > “.machines” file:
> > lapw0:e0017:4
> >>The same thing could be made with lapw1
> > The “x lapw1” and “mpirun -np 4 $WIENROOT/lapw1_mpi lapw1.def” are also
> > correctly executed interactively with no problem. But “x lapw1 -p” stops
> > when I use the following “.machines” file:
> > 1:e0017:2
> > 1:e0017:2
> > bash: mpirun: command not found
> > The output files are gathered into
> https://urldefense.com/v3/__https://files.fm/u/7cssehdck__;!!Dq0X2DkFhyF93HkjWTBQKhk!GehhKM9_lavI3Z1GhfDhsFyx7zMc7VvOH3yKoeH7URNRlGfgGX4Q4IWmoSniXNxgBRiDKA$
>
> > <
> https://urldefense.com/v3/__https://files.fm/u/7cssehdck__;!!Dq0X2DkFhyF93HkjWTBQKhk!GehhKM9_lavI3Z1GhfDhsFyx7zMc7VvOH3yKoeH7URNRlGfgGX4Q4IWmoSniXNxgBRiDKA$
> >.
> > Would you, please, help me to fix the parallel problem too?
> > Sincerely yours,
> > Leila
> >
> >
> > _______________________________________________
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> >
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> >
>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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