[Wien] MPI Error

[leila mollabashi]

Dear all WIEN2k users,

>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.

Now mpi and k-point parallel simultaneously run but k-point parallel
without mpi does not work using interactive mode or in interactive mode  by
“set mpijob=1” in submit.sh script.  For example, with the following
.machines file:

1:e2236

1:e2236

1:e2236

1:e2236

the following error appeared:

bash: lapw1: command not found

My question is whether I can use two different installations of wien2k for
performing two different calculations at the same time?

Sincerely yours,

Leila


On Sat, May 29, 2021 at 7:07 PM 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://files.fm/u/7cssehdck
> > <https://files.fm/u/7cssehdck>.
> > Would you, please, help me to fix the parallel problem too?
> > Sincerely yours,
> > Leila
> >
> >
> > _______________________________________________
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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
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
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