Re: [Wien] MPI error

[Laurence Marks]

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

On Tue, May 4, 2021, 22:24 Gavin Abo  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
> 
> [2] https://wiki.umiacs.umd.edu/umiacs/index.php/SLURM/JobSubmission
> 
> [3] https://wiki.umiacs.umd.edu/umiacs/index.php/Modules
> 
>
> 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/
> 
> 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
> 
> [5]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17052.html
> 
> [6]
> https://stackoverflow.com/questions/10056898/how-do-you-check-the-version-of-openmpi
> 
> [7] https://www.open-mpi.org/faq/?category=mpi-apps#general-build
> 
>
> 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

Re: [Wien] file format of case.int

[Gavin Abo]

The 2i5 is that in reference to line 4 seen on page 214 of the WIEN2k 
21.1 usersguide [1] (which looks like it has not changed from that of 
WIEN2k 19.2 for that)?


In x_lapw under case tetra, it looks like case.int is unit 5.

In SRC_tetra/tetra.f, it looks like it is reading free form on line 256:

 READ(5,*,err=998) IATOM,ICOLUM

Maybe the Fortran compiler is controlling the size of what look to be 
integer variables.  You may want to mention what compiler and its 
version you are using.


[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf

On 5/5/2021 2:47 AM, pboulet wrote:

Dear all,

I had a problem (WIEN2k v19.2) with a DOS calculation: the DOS values 
were all zeros in the output files and the covered volume was 0%.


The command I used was: x tetra -hf, as a command line (not with the 
web GUI).


I saw in the mailing-list that it could be a problem of file format, 
so I checked this. According to the manual the format is 2i5…, which 
is what I had in my case.int file. And this is also what is given in 
the template file.


Hence I used a different format: (x4,2i2,…) and it worked fine.

I could not find where the format is given in the source code of 
tetra, but there is something strange.


Best,
Pascal


Pascal Boulet
—
/Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE

Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] file format of case.int

[pboulet]

Dear all,

I had a problem (WIEN2k v19.2) with a DOS calculation: the DOS values were all 
zeros in the output files and the covered volume was 0%.

The command I used was: x tetra -hf, as a command line (not with the web GUI).

I saw in the mailing-list that it could be a problem of file format, so I 
checked this. According to the manual the format is 2i5…, which is what I had 
in my case.int file. And this is also what is given in the template file.

Hence I used a different format: (x4,2i2,…) and it worked fine.

I could not find where the format is given in the source code of tetra, but 
there is something strange.

Best,
Pascal


Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 
Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 












smime.p7s
Description: S/MIME cryptographic signature
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html