[Wien] MPI error

[Laurence Marks]

For certain, "/opt/exp_soft/local/generic/openmpi/4.1.0_gcc620/bin/mpiexec
/home/users/mollabashi/codes/v21.1/run_lapw -p" is completely wrong. You do
not, repear do not use mpirun or mpiexec to start run_lapw. It has to be
started by simply "run_lapw -p ..." by itself.

I suggest that you create a very simple job which has the commands:

which mpirun
which lapw1_mpi
echo $WIENROOT
ldd $WIENROOT/lapw1_mpi
ldd $WIENROOT/lapw1
echo env
echo $PATH

Run this interactively as well as in a batch job and compare. You will find
that there are something which are not present when you are launching your
slurm job that are present interactively. You need to repair these with
relevant PATH/LD_LIBRARY_PATH etc

Your problems are not Wien2k problems, they are due to incorrect
modules/script/environment or similar. Have you asked your sysadmin for
help? I am certain that someone local who is experienced with standard
linux can tell you very quickly what to do.

N.B., there is an error in your path setting.

On Tue, May 4, 2021 at 3:38 PM leila mollabashi <le.mollabashi at gmail.com>
wrote:

> Dear all WIEN2k users,
> Thank you for your guides.
> >take care on the correct location ...
> It is the /usr/share/Modules/init
> After adding the “source /usr/share/Modules/init/tcsh” line in to the
> script the same error appeared:
> mpirun: command not found
>
> In fact, with and without “source /usr/share/Modules/init/tcsh” it is
> written in slurm.out file that “ module load complete ”.
>
> I noticed that “export” is also the bash command so I used these commands
> to path the openmpi and fftw:
> setenv LD_LIBRARY_PATH
> {$LD_LIBRARY_PATH}:/opt/exp_soft/local/generic/openmpi/4.1.0_gcc620/lib:/opt/exp_soft/local/generic/fftw/3.3.8_gcc620/lib
> set path = ($path
> /opt/exp_soft/local/generic/openmpi/4.1.0_gcc620/bin:/opt/exp_soft/local/generic/fftw/3.3.8_gcc620/bin)
> But result is the same:
> bash: mpirun: command not found
>
> By using this line in the script:
> /opt/exp_soft/local/generic/openmpi/4.1.0_gcc620/bin/mpiexec
> /home/users/mollabashi/codes/v21.1/run_lapw -p
> The calculation stopped with the following error:
> mpirun does not support recursive calls
>
> > I wonder that you have only single modules…
> There are different versions of ifort and mkl: ifort/15.0.0, ifort/15.0.3,
> ifort/17.0.1, ifort/19.1.3.304(default) mkl/11.2, mkl/11.2.3.187
> <https://urldefense.com/v3/__http://11.2.3.187__;!!Dq0X2DkFhyF93HkjWTBQKhk!BD88XA2ujgG8Gel0NZaSOKaSrtPN7kq75O9hkG-dnIZQJRbsnQE-ArEqbFqA6XVu7qQFcg$> mkl/2017.1.132,
> mkl/2019.2.187, mkl/2020.0.4(default). I used the defaults
> > you may also wish to make a single module file to be loaded…
> That is a good idea.
> > On our cluster we have different W2k modules ….
> As you know WIEN2k is not a free code and the users of the cluster that I
> am using are not registered WIEN2k users. Thus, according to my moral
> commitment to the WIEN2k developers, I cannot ask the administrator to
> install it on the cluster. I should install it on my user account.
>
> Sincerely yours,
> Leila
> >PS.: maybe one should mention this tcsh "problem" in the slurm.job
> example on the FAQ page by adding (or similar)…
> That is a good idea. Thank you for your suggestion.
>
> --
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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