[Wien] FFTW compiling

[Gavin Abo]

I don't think you can use libfftw3_threads.a.


For libfftw3_mpi.a, you need to get FFTW 3.3.10 at [1] and build it.  
During building it, the --enable-mpi flag [2] must be used during the 
configure step for being able to get libfftw3_mpi.a.


I'm not sure, but it might also be possible to get libfftw3_mpi.a by 
installing an operating system package as an alternative solution. 
However, it seems like you would need to choose the correct package 
based on the mpi version that your are using.  For Intel MPI, it might 
be the fftw334-gcc-impi-devel package [3] that is needed.  For OpenMPI, 
it might be the fftw-openmpi-devel package [4] that is needed.


However, as you know from [5], the mpi is not needed on a single 
computer and becomes useful if you are installing on a HPC (high 
performance computing) cluster.  Since clusters are unique and complex, 
typically a user does not install FFTW on their own. They usually have 
to talk to the cluster administrator that was hired with specialized 
training who can setup the fftw to work with the mpi flavor installed on 
the cluster server as well as have it play nicely with the queue system 
(such as slurm [6]) installed.  The queue system also needs job scripts 
[7] for running the WIEN2k calculations.  The cluster administrator or 
help desk should have instructions on how to access the needed fftw 
version (which can be loading of a particular module; for example, like 
the "module load" that should be seen at [8]).


[1] https://www.fftw.org/download.html

[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20507.html

[3] 
https://rhel.pkgs.org/7/springdale-computational-x86_64/fftw334-gcc-impi-devel-3.3.4-5.sdl7.x86_64.rpm.html

[4] 
https://rhel.pkgs.org/8/okey-x86_64/fftw-openmpi-devel-3.3.5-11.el8.x86_64.rpm.html

[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22427.html

[6] https://en.wikipedia.org/wiki/Slurm_Workload_Manager

[7] http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html

[8] https://wiki.cse.ucdavis.edu/support/hpc/software/wien2k


Kind Regards,

Gavin

WIEN2k user


On 6/4/2023 7:31 AM, Ilias Miroslav, doc. RNDr., PhD. wrote:
> Hello,
>
> ad: 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18799.html
>
> I have CentOS 7, but the elpa rpm packages do not contain the 
> libfftw3_mpi.a file,  only /usr/lib64/libfftw3_threads.a
>
> Can the libfftw3_threads.a  file  be instead of libfftw3_mpi.a ?
>
> Miro
>
>
> PS:  List of all fftw library files:
> ls /usr/lib64/libfftw*
> /usr/lib64/libfftw.a     /usr/lib64/libfftw3_omp.so.3.3.2* 
>  /usr/lib64/libfftw3f_omp.so.3@    /usr/lib64/libfftw3l_omp.so@
> /usr/lib64/libfftw.so@   /usr/lib64/libfftw3_threads.a       
>  /usr/lib64/libfftw3f_omp.so.3.3.2*  /usr/lib64/libfftw3l_omp.so.3@
> /usr/lib64/libfftw.so.2@ /usr/lib64/libfftw3_threads.so@     
>  /usr/lib64/libfftw3f_threads.a        /usr/lib64/libfftw3l_omp.so.3.3.2*
> /usr/lib64/libfftw.so.2.0.7* /usr/lib64/libfftw3_threads.so.3@ 
>  /usr/lib64/libfftw3f_threads.so@        /usr/lib64/libfftw3l_threads.a
> /usr/lib64/libfftw3.a    /usr/lib64/libfftw3_threads.so.3.3.2* 
>  /usr/lib64/libfftw3f_threads.so.3@  /usr/lib64/libfftw3l_threads.so@
> /usr/lib64/libfftw3.so@  /usr/lib64/libfftw3f.a        
>  /usr/lib64/libfftw3f_threads.so.3.3.2* 
>  /usr/lib64/libfftw3l_threads.so.3@
> /usr/lib64/libfftw3.so.3@  /usr/lib64/libfftw3f.so@            
>  /usr/lib64/libfftw3l.a          /usr/lib64/libfftw3l_threads.so.3.3.2*
> /usr/lib64/libfftw3.so.3.3.2*  /usr/lib64/libfftw3f.so.3@    
>  /usr/lib64/libfftw3l.so@              /usr/lib64/libfftw_threads.a
> /usr/lib64/libfftw3_omp.a  /usr/lib64/libfftw3f.so.3.3.2*      
>  /usr/lib64/libfftw3l.so.3@      /usr/lib64/libfftw_threads.so@
> /usr/lib64/libfftw3_omp.so@  /usr/lib64/libfftw3f_omp.a    
>  /usr/lib64/libfftw3l.so.3.3.2*        /usr/lib64/libfftw_threads.so.2@
> /usr/lib64/libfftw3_omp.so.3@  /usr/lib64/libfftw3f_omp.so@  
>  /usr/lib64/libfftw3l_omp.a      /usr/lib64/libfftw_threads.so.2.0.7*
>
>
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