[Wien] MPI error

[leila mollabashi]

Dear all WIEN2k users,

Thank you for your reply.

>The error is exactly what it says -- mpirun not found. This has something
to do with the modules, almost certainly the openmpi one. You need to find
where mpirun is on your system, and ensure that it is in your PATH. This is
an issue with your OS, not Wien2k. However...

which mpirun:

/opt/exp_soft/local/generic/openmpi/4.1.0_gcc620/bin/mpirun

I have installed WIEN2k by loading ifort, mkl, openmpi/4.1.0_gcc620,
 fftw/3.3.8_gcc620 modules. when I added the path in my .bashrc file as
followes:

export
LD_LIBRARY_PATH=/opt/exp_soft/local/generic/openmpi/4.1.0_gcc620/lib:/opt/exp_soft/local/generic/fftw/3.3.8_gcc620/lib:LD_LIBRARY_PATH

export
PATH=/opt/exp_soft/local/generic/openmpi/4.1.0_gcc620/bin:/opt/exp_soft/local/generic/fftw/3.3.8_gcc620/bin:$PATH

wien2k does not run:

error while loading shared libraries: libiomp5.so: cannot open shared
object file: No such file or directory

0.000u 0.000s 0:00.00 0.0%      0+0k 0+0io 0pf+0w

but without the path and by loading the modules it runs.

> First do "x lapw0 -p", send the .machines file and the last few lines of
your *.output0*. Then we can confirm if that worked right, did not or what.

.machines:

lapw0:e0183:4

1:e0183:4

1:e0183:4

Almost end of *output0000:

TOTAL VALUE = -10433.492442     (H)

:DEN  : DENSITY INTEGRAL  =        -20866.98488444   (Ry)

Almost end of *output0001

TOTAL VALUE = -10433.492442     (H)

>Assuming that you used gcc

Yes.

>For certain you cannot run lapw2 without first running lapw1.

Yes. You are right. When x lapw1 –p has not executed I have changed the
.machines file and run in kpoint parallel mode then changed the .machines
file again and run lapw2 –p.

>How? Do you mean that there are no error messages?

Yes and I also checked compile.msg in SRC_lapw1

Sincerely yours,

Leila


On Mon, May 3, 2021 at 12:42 AM Fecher, Gerhard <fecher at uni-mainz.de> wrote:

> I guess that module does not work with tcsh
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
> Laurence Marks [laurence.marks at gmail.com]
> Gesendet: Sonntag, 2. Mai 2021 21:32
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] MPI error
>
> Inlined response and questions
>
> On Sun, May 2, 2021 at 2:19 PM leila mollabashi <le.mollabashi at gmail.com
> <mailto:le.mollabashi at gmail.com>> wrote:
> Dear Prof. Peter Blaha and WIEN2k users,
> Now I have loaded the openmpi/4.1.0 and compiled Wine2k. The admin told me
> that I can use your script in >http://www.wien2k.at/reg_user/faq/slurm.job
> <
> https://urldefense.com/v3/__http://www.wien2k.at/reg_user/faq/slurm.job__;!!Dq0X2DkFhyF93HkjWTBQKhk!G_67ZheBzKx4rn9SJ-7AOPNV2M9DFC6mHQ4b1S_sPZITO1RwQsLYLGNWwENJJwPKlowiXQ$>
> . I added this lines to it too:
> module load openmpi/4.1.0_gcc620
> module load ifort
> module load mkl
> but this error happened “bash: mpirun: command not found”.
> The error is exactly what it says -- mpirun not found. This has something
> to do with the modules, almost certainly the openmpi one. You need to find
> where mpirun is on your system, and ensure that it is in your PATH. This is
> an issue with your OS, not Wien2k. However...
>
> In an interactive mode “x lapw0 –p” and “x lapw2 –p” are executed MPI but
> “x lapw1 –p” is stoped with following error:
> w2k_dispatch_signal(): received: Segmentation fault
> Is this mpi mode? None of lapw0/1/2 can work in true parallel without
> mpirun, so there is something major wrong here. I doubt that anything
> really executed properly. For certain you cannot run lapw2 without first
> running lapw1. What is your .machines file? what is the content of the
> error files? (cat *.error).
>
> First do "x lapw0 -p", send the .machines file and the last few lines of
> your *.output0*. Then we can confirm if that worked right, did not or what.
>
> --------------------------------------------------------------------------
> I noticed that the FFTW3 and OpenMPI installed on the cluster are both
> compiled by gfortan. But I have compiled WIEN2k by intel ifort. I am not
> sure whether the problem originates from this inconsistency between gfortan
> and ifort.
> Almost everything in FFTW3 and OpenMPI is in fact c. Assuming that you
> used gcc there should be no problem. In general there should be no problem.
>
> I have checked that lapw1 has compiled correctly.
> How? Do you mean that there are no error messages?
>
>
> Sincerely yours,
>
> Leila
>
>
>
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