[Wien] Problem in wien2k17 installation on remote server

[Gavin Abo]

In WIEN2k 18.2, I have in siteconfig:

    Libraries:

      F  FFTW options: -DFFTW3 -I/home/username/fftw3/include
          FFTW-LIBS:                   -L/home/username/fftw3/lib -lfftw3
          FFTW-PLIBS:                 -lfftw3_mpi

In my SRC_lapw0/compile.msg, I see:

-DFFTW3 -I/home/username/fftw3/include

In the /home/username/fftw3/include directory my system, I have the file 
fftw3.f03.

In your SRC_lapw0/compile.msg, I see:

-I/BIGDATA1/app/intelcompiler/14.0.2/composer_xe_2013_sp1.2.144/mkl/include 
-DFFTW3 -I/usr/lib64/include

Maybe the /usr/lib64/include directory does not have file fftw3.f03.  
For serial complication, it should be possible to use the operating 
system fftw3 library installed with package manager. However, I don't 
think it provided the fftw3 mpi library file (libfftw_mpi.a) such that 
parallel compilation would not work with it.  The fftw3 library can be 
download [ http://www.fftw.org/download.html ] and installed [Refer to 
"Install the library fftw3" at 
http://wien2k-algerien1970.blogspot.com/2016/08/how-to-install-version-2014-of-wien2k.html 
].

Also, I cannot remember for sure, but their may have been some 
siteconfig issues with fftw when parallel compiling in 17.1.  Those 
problems should however be fixed in WIEN2k 18.2.

On 8/23/2018 1:56 AM, Lawal Mohammed wrote:
> Thank you very much.
>
> Errors in SRC_lapw0/compile.msg and SRC_lapw2/compile.msg are similar:
> fft_modules.F(174): error #5102: Cannot open include file 'fftw3.f03' 
> include 'fftw3.f03'
> .
> .
> I attached compile.msg file for checking.
>
> It seems similar issue was reported in the list here.
>
> [https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09751.html]
>
>
> But, it is for wien2k13.1, should I use the same suggestion for 
> wien2k17.1?
> And my case is fftw3.f03 not fftw3-mpi.f03
>
> Thanks for your time once again.
> *//*
> /Kind regards/
> *//*
> */Lawal /*
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