Once the blacs problem has been fixed, 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.
add: mpirun -np 4 $WIENROOT/lapw0_mpi lapw0.def
and check the messages and compare the results with the previous
sequential run.
And finally:
create a .machines file with:
lapw0:localhost:4
and execute
x lapw0 -p
-------------
The same thing could be made with lapw1
Am 06.05.2021 um 15:09 schrieb leila mollabashi:
Dear all wien2k users,
>I suggest that you focus on the PATH first, using
I followed your suggestion. The script and results are in the
https://files.fm/u/m2qak574g <https://files.fm/u/m2qak574g>. The
compile.msg_lapw0 and compile.msg_lapw0 are in the
https://files.fm/u/pvdn52zpw <https://files.fm/u/pvdn52zpw> .
Sincerely yours,
Leila
On Wed, May 5, 2021 at 5:14 PM Laurence Marks <laurence.ma...@gmail.com
<mailto:laurence.ma...@gmail.com>> wrote:
I think we (collectively) may be confusing things by offering too
much advice!
Let's keep it simple, and focus on one thing at a time. The "mpirun
not found" has nothing to do with compilers. It is 100% due to your
not having the PATH variable set right. This is not fftw, but
probably in the general options and mpi module. (It is not in the
compiler.)
The library not being found is similarly due to LD_LIBRARY_PATH not
being right, or perhaps nfs mounting issues. This may be from the
compiler variables (mpiifort for Intel), which may not be correctly
set by the module.
I suggest that you focus on the PATH first, using
which mpirun
which lapw1
echo $PATH
echo $WIENROOT
When this is correct in the script that runs your job we can move
forward and solve the library issue using
echo $LD_LIBRARY_PATH
ldd $WIENROOT/lapw1_mpi
ldd $WIENROOT/lapw0_mpi
Please focus just of the PATH first. If you have problems, find a
way (DropBox/Drive etc) to post the script and result.
_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
On Tue, May 4, 2021, 22:24 Gavin Abo <gs...@crimson.ua.edu
<mailto:gs...@crimson.ua.edu>> wrote:
Three additional comments:
1) If you are running the slurm.job script as Non-Interactive
[1,2], you might need a "source /etc/profile.d/ummodules.csh"
line like that at [3].
[1] https://slurm.schedmd.com/faq.html#sbatch_srun
<https://urldefense.com/v3/__https://slurm.schedmd.com/faq.html*sbatch_srun__;Iw!!Dq0X2DkFhyF93HkjWTBQKhk!C5RwGaeHepJtMl42xVZlEAUWtk2DM4zXGp3jfTPI5NJGAplXozUMwOc-7I4TfdoCMq2-Yw$>
[2]
https://wiki.umiacs.umd.edu/umiacs/index.php/SLURM/JobSubmission
<https://urldefense.com/v3/__https://wiki.umiacs.umd.edu/umiacs/index.php/SLURM/JobSubmission__;!!Dq0X2DkFhyF93HkjWTBQKhk!C5RwGaeHepJtMl42xVZlEAUWtk2DM4zXGp3jfTPI5NJGAplXozUMwOc-7I4TfdqwsBiRag$>
[3] https://wiki.umiacs.umd.edu/umiacs/index.php/Modules
<https://urldefense.com/v3/__https://wiki.umiacs.umd.edu/umiacs/index.php/Modules__;!!Dq0X2DkFhyF93HkjWTBQKhk!C5RwGaeHepJtMl42xVZlEAUWtk2DM4zXGp3jfTPI5NJGAplXozUMwOc-7I4TfdrUX-bsYA$>
2) To eliminate any possible conflicts between Intel compilers
(ifort, icc) and GNU compilers (gfortran, gcc) such as those
mentioned in posts [4,5]. I suggest compiling of WIEN2k using
the same C compiler and Fortran compiler that Open MPI was
compiled with.
The commands [6] below might help you check that the Linux
environment is using the intended Open MPI and mpi parallel
compilers [7]:
username@computername:~/Desktop$ mpirun -V
mpirun (Open MPI) 4.1.1
Report bugs to http://www.open-mpi.org/community/help/
<https://urldefense.com/v3/__http://www.open-mpi.org/community/help/__;!!Dq0X2DkFhyF93HkjWTBQKhk!C5RwGaeHepJtMl42xVZlEAUWtk2DM4zXGp3jfTPI5NJGAplXozUMwOc-7I4TfdpyptJ4aw$>
username@computername:~/Desktop$ mpicc --showme:version
mpicc: Open MPI 4.1.1 (Language: C)
username@computername:~/Desktop$ mpifort --showme:version
mpifort: Open MPI 4.1.1 (Language: Fortran)
username@computername:~/Desktop$ mpicc --version
gcc (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0
Copyright (C) 2019 Free Software Foundation, Inc.
This is free software; see the source for copying conditions.
There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A
PARTICULAR PURPOSE.
username@computername:~/Desktop$ mpifort --version
GNU Fortran (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0
Copyright (C) 2019 Free Software Foundation, Inc.
This is free software; see the source for copying conditions.
There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A
PARTICULAR PURPOSE.
[4]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08315.html
<https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08315.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C5RwGaeHepJtMl42xVZlEAUWtk2DM4zXGp3jfTPI5NJGAplXozUMwOc-7I4Tfdqey1lHyg$>
[5]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17052.html
<https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17052.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C5RwGaeHepJtMl42xVZlEAUWtk2DM4zXGp3jfTPI5NJGAplXozUMwOc-7I4TfdraaFQRnw$>
[6]
https://stackoverflow.com/questions/10056898/how-do-you-check-the-version-of-openmpi
<https://urldefense.com/v3/__https://stackoverflow.com/questions/10056898/how-do-you-check-the-version-of-openmpi__;!!Dq0X2DkFhyF93HkjWTBQKhk!C5RwGaeHepJtMl42xVZlEAUWtk2DM4zXGp3jfTPI5NJGAplXozUMwOc-7I4Tfdph7KJdew$>
[7]
https://www.open-mpi.org/faq/?category=mpi-apps#general-build
<https://urldefense.com/v3/__https://www.open-mpi.org/faq/?category=mpi-apps*general-build__;Iw!!Dq0X2DkFhyF93HkjWTBQKhk!C5RwGaeHepJtMl42xVZlEAUWtk2DM4zXGp3jfTPI5NJGAplXozUMwOc-7I4TfdosQiVCzQ$>
3) Those cluster administrators are usually more savvy than I am
with installation and optimization of software (using compiler
documentation, e.g. [8,9]) on a high performance computing (hpc)
supercomputer [10,11]. They would know your situation better.
For example, they could login to their administrator account on
the cluster to install WIEN2k only in your user account
directory (/home/users/mollabashi), and they would know how to
set the appropriate access permissions [12]. Alternatively, if
your not using a personal laptop but a computer at the
organization to remotely connect to the cluster then they might
use remote desktop access [13] to help you with the installation
within only your account. Or they might use another method.
[8]
https://software.intel.com/content/www/us/en/develop/articles/download-documentation-intel-compiler-current-and-previous.html
<https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/articles/download-documentation-intel-compiler-current-and-previous.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C5RwGaeHepJtMl42xVZlEAUWtk2DM4zXGp3jfTPI5NJGAplXozUMwOc-7I4TfdqQX1Yugg$>
[9] https://gcc.gnu.org/onlinedocs/
<https://urldefense.com/v3/__https://gcc.gnu.org/onlinedocs/__;!!Dq0X2DkFhyF93HkjWTBQKhk!C5RwGaeHepJtMl42xVZlEAUWtk2DM4zXGp3jfTPI5NJGAplXozUMwOc-7I4TfdobQb5a1g$>
[10]
https://www.usgs.gov/core-science-systems/sas/arc/about/what-high-performance-computing
<https://urldefense.com/v3/__https://www.usgs.gov/core-science-systems/sas/arc/about/what-high-performance-computing__;!!Dq0X2DkFhyF93HkjWTBQKhk!C5RwGaeHepJtMl42xVZlEAUWtk2DM4zXGp3jfTPI5NJGAplXozUMwOc-7I4TfdqNzk9j6g$>
[11] https://en.wikipedia.org/wiki/Supercomputer
<https://urldefense.com/v3/__https://en.wikipedia.org/wiki/Supercomputer__;!!Dq0X2DkFhyF93HkjWTBQKhk!C5RwGaeHepJtMl42xVZlEAUWtk2DM4zXGp3jfTPI5NJGAplXozUMwOc-7I4Tfdr6pni8Lw$>
[12]
https://www.oreilly.com/library/view/running-linux-third/156592469X/ch04s14.html
<https://urldefense.com/v3/__https://www.oreilly.com/library/view/running-linux-third/156592469X/ch04s14.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C5RwGaeHepJtMl42xVZlEAUWtk2DM4zXGp3jfTPI5NJGAplXozUMwOc-7I4TfdroF-ZgDw$>
[13] https://en.wikipedia.org/wiki/Desktop_sharing
<https://urldefense.com/v3/__https://en.wikipedia.org/wiki/Desktop_sharing__;!!Dq0X2DkFhyF93HkjWTBQKhk!C5RwGaeHepJtMl42xVZlEAUWtk2DM4zXGp3jfTPI5NJGAplXozUMwOc-7I4Tfdr-07_1qQ$>
On 5/4/2021 3:40 PM, Laurence Marks wrote:
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 $PATH
Run this interactively as well as in a batch job and compare.
You will find that there are something which are not present
when you are launching your slurm job that are present
interactively. You need to repair these with relevant
PATH/LD_LIBRARY_PATH etc
Your problems are not Wien2k problems, they are due to
incorrect modules/script/environment or similar. Have you
asked your sysadmin for help? I am certain that someone local
who is experienced with standard linux can tell you very
quickly what to do.
N.B., there is an error in your path setting.
On Tue, May 4, 2021 at 3:38 PM leila mollabashi
<le.mollaba...@gmail.com <mailto:le.mollaba...@gmail.com>> wrote:
Dear all WIEN2k users,
Thank you for your guides.
>take care on the correct location ...
It is the /usr/share/Modules/init
After adding the “source /usr/share/Modules/init/tcsh”
line in to the script the same error appeared:
mpirun: command not found
In fact, with and without “source
/usr/share/Modules/init/tcsh” it is written in slurm.out
file that “ module load complete ”.
I noticed that “export” is also the bash command so I used
these commands to path the openmpi and fftw:
setenv LD_LIBRARY_PATH
{$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 <http://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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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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