[Wien] problems installing 21.1

[Gavin Abo]

Apparently, that FFTPACK error in your message below is an intended 
feature for WIEN2k 21.1.  It seems to be because FFTPACK support was 
removed.  Since on the WIEN2k updates page [1], there is the following:

*all codes SRC_*/** have changed cmplx(a,b) to dcmplx(a,b), conjg to 
dconjg and in general gfortran (version 10) compatibility has been 
enforced. In addition, *we have dropped **FFTPACK* and FFTW2 *support 
and require now FFTW3 also for the sequential code.*

Thus, the solution should be to install and link with a FFTW3 library.

One option might be to link against the operating system FFTW3 library  
For example in Ubuntu the library is provided by the operating system 
development packages [2]:

libfftw3-dev (for serial)
libfftw3-mpi-dev (for mpi parallel)

However, these GNU compiled (e.g., gcc, gfrotran) library files might 
not always play nicely with the Intel compilers (e.g., icc, ifort).

Another option, better for the Intel compiler, would be to get the FFTW3 
package (fftw-3.3.10.tar.gz) [3] and install it [4,5].

[1] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21493.html
[3] http://www.fftw.org/download.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07220.html
[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html

On 2/7/2022 1:19 PM, Igor I Mazin wrote:
> my installations bombs with messages such as
>
> --
> make: Circular modules.o <- modules.o dependency dropped.
> make: Circular fft_modules.o <- modules.o dependency dropped.
> make: Circular fft_modules.o <- fft_modules.o dependency dropped.
>
> ifort -c -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
> -assume buffered_io
> -I/data/opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/include
> -qopenmp 3ddens.F
> 3ddens.F(20): error #7002: Error in opening the compiled module file.
> Check INCLUDE paths.   [*FFTPACK*]
>        use fftpack
> --
>
> or
>
> --
> fft_modules.F(165): error #5102: Cannot open include file 'fftw3.f03'
>       include 'fftw3.f03'
> fft_modules.F(188): error #6404: This name does not have a type, and
> must have an explicit type.   [FFTW_FORWARD]
>                                               FFTW_FORWARD, FFTW_ESTIMATE)
> --
>
> etc
>
> Any idea how can I fix it?
>
> P.S.: ./check_minimal_software_requirements.sh has found all necessary
> software
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