[Wien] WIEN2k-3233

[Peter Blaha]

Please look into the documentation (web) of   module  and how to load 
modules.

However, from what you listed as available modules, I can see only 
rather old ifort compilers and no fftw.

You can install   OneApi (ifort+mkl from Intel) and fftw yourself also 
as a user. (This is free software, for fftw also see the UG installation 
tips).

Am 30.11.2023 um 14:27 schrieb Safae Benyoussef:
> Hello,
> Thank you for your response.
> The managers of the center, gave us the hand to install the code only 
> in our account, but I have a problem with the libraries the wien2k code 
> requires: ifort, libxc, fftw3..... these libraries exist when I type 
> module avail:
> 
> module avail
> ————————————- /trinity/shared/modules/groups/ ————————————-
> userspace/custom userspace/tr17.10
> 
> ————————————- /home/.pgi/modulefiles/ ————————————-
> openmpi/2.1.2/2018 pgi/2018 PrgEnv-pgi/18.4(default)
> pgi/18.4(default) pgi-llvm
> 
> ————————————- /trinity/shared/modules/tr17.10/x86_64/compiler ————————————-
> cuda/7.5 gcc/7.2.0 intel-suite python3/3.6.3
> cuda/8.0 intel-compiler/32/2018.0.128 oracle-jdk/1.8.0_171
> cuda/9.1 intel-compiler/64/2018.0.128 python2/2.7.14
> 
> ————————————- /trinity/shared/modules/tr17.10/x86_64/mpi ————————————-
> intel-mpi/64/2018.0.128 mvapich2/gcc72/ofed/2.2 mvapich2/icc18/psm2/2.2 
> openmpi/icc18/ofed/3.0.0
> mpich/gcc72/psm2/3.2.1 mvapich2/gcc72/psm2/2.2 openmpi/gcc72/ofed/3.0.0 
> openmpi/icc18/psm2/3.0.0
> mpich/icc18/psm2/3.2.1 mvapich2/icc18/ofed/2.2 openmpi/gcc72/psm2/3.0.0
> 
> ————————————- /trinity/shared/modules/tr17.10/x86_64/libraries ————————————-
> blas/3.7.1 fftw3/icc18/3.3.6-pl2 intel-tbb/32/2018.0.128
> blas/gcc72/3.7.1 fftw3/icc18/impi/3.3.6-pl2 intel-tbb/64/2018.0.128
> blas/icc18/3.7.1 fftw3/icc18/mvapich2/3.3.6-pl2 lapack/3.7.1
> boost/gcc72/1.65.1 fftw3/icc18/openmpi/3.3.6-pl2 lapack/gcc72/3.7.1
> boost/gcc72/mvapich2/1.65.1 hdf5/gcc72/1.10.1 lapack/icc18/3.7.1
> 
> but how can I call them and declare the paths for the compilation (which 
> command)
> If there is any way to copy the path in bachrc file ?
> if you do me a favor and send me a link or a method to solve this 
> problem, I will be grateful.
> 
> Cordially,
> Safae Benyoussef
> 
> Le mar. 28 nov. 2023 à 15:30, Safae Benyoussef 
> <safaebenyoussef at gmail.com <mailto:safaebenyoussef at gmail.com>> a écrit :
> 
>     Hello,
> 
>     I would like to inform you that I am trying to install the code in
>     my account on a supercomputer.
> 
>     I would greatly appreciate your guidance.
> 
>     Thank you in advance for your assistance.
> 
>     Cordially,
> 
>     Safae Benyoussef
> 
> 
>     Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef
>     <safaebenyoussef at gmail.com <mailto:safaebenyoussef at gmail.com>> a écrit :
> 
>         Hello,
> 
>         I am writing to seek your assistance in the installation of the
>         code.
> 
>         Could you tell me how to install the code in the user account
>         and call the libraries: ifort, fftw...
> 
>         I would greatly appreciate your guidance.
> 
>         Thank you in advance for your assistance.
> 
>         Cordially,
> 
>         Safae Benyoussef
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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