[Wien] MPI Error

Sat Jun 19 13:30:12 CEST 2021

As before, command not found is a PATH problem, nothing to do with Wien2k.

Why do you want many versions? One version can run many jobs in parallel.

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

On Sat, Jun 19, 2021, 06:00 leila mollabashi <le.mollabashi at gmail.com>
wrote:

> 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 $WIENROOT/lapw1_mpi lapw1.def” are also
>> > correctly executed interactively with no problem. But “x lapw1 -p”
>> stops
>> > when I use the following “.machines” file:
>> > 1:e0017:2
>> > 1:e0017:2
>> > bash: mpirun: command not found
>> > The output files are gathered into https://files.fm/u/7cssehdck
>> <https://urldefense.com/v3/__https://files.fm/u/7cssehdck__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8nspVq8pkQ$>
>> > <https://files.fm/u/7cssehdck
>> <https://urldefense.com/v3/__https://files.fm/u/7cssehdck__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8nspVq8pkQ$>
>> >.
>> > Would you, please, help me to fix the parallel problem too?
>> > Sincerely yours,
>> > Leila
>> >
>> >
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8ns7z_8wxw$>
>> > SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8ntkBB9SQQ$>
>> >
>>
>> --
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
>> <https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8nsMZLI-7g$>
>> WWW:   http://www.imc.tuwien.ac.at
>> <https://urldefense.com/v3/__http://www.imc.tuwien.ac.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8nvNI0RnbA$>
>> -------------------------------------------------------------------------
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8ns7z_8wxw$>
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8ntkBB9SQQ$>
>>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8ns7z_8wxw$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Du51FalLByb1gUSguy6aVyEdJocs8-WMVTNBlkjOXjNYQCRxSW6ZOjiPVgmg8ntkBB9SQQ$
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210619/cd6b546d/attachment.htm>