[Wien] Problem in wien2k17 installation on remote server

[Indranil mal]

Thank you So much sir. I was facing the problem since from last month.   I
am sorry to disturb you and as Prof. Laurence Marks replied to me " sory
for the excuse " I will never try to use such words again. I am extremely
sorry.

Thank you again. Now I will learn how to deal with the calculations, If any
problem arise you please help me sir.


Thanking you
Indranil


On Sat, Sep 1, 2018 at 6:31 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> You need to install and use BLAS.
>
> I'm not as familiar with scalapack.  I believe that is only needed for a
> mpi parallel compile.  The mpi is useless for a single computer [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03793.html
> ,
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09334.html
> ].  However, it is better to ask your cluster admin about that if you will
> be using mpi parallel, because usually they have a specific scalapack
> already installed that you would need to use.
>
> If you decide to use the operating system openblas and lapack package, I
> tried it and it seems to compile just fine using compile settings below:
>
> username at computername:~$ lsb_release -a
> No LSB modules are available.
> Distributor ID:    Ubuntu
> Description:    Ubuntu 18.04.1 LTS
> Release:    18.04
> Codename:    bionic
> ...
> username at computername:~$ sudo apt install liblapack-dev
> ...
> Do you want to continue? [Y/n] Y
> username at computername:~$ sudo apt install libopenblas-dev
> ...
> username at computername:/usr/include$ ls /usr/lib/x86_64-linux-gnu/lapack/
> liblapack.a  liblapack.so  liblapack.so.3  liblapack.so.3.7.1
> username at computername:/usr/include$ ls /usr/lib/x86_64-linux-gnu/openblas/
> libblas.a  libblas.so  libblas.so.3  liblapack.a  liblapack.so
> liblapack.so.3
>
>   O   Compiler options:        -ffree-form -O2 -ffree-line-length-none
>   L   Linker Flags:            $(FOPT)
>   P   Preprocessor flags       '-DParallel'
>   R   R_LIBS (LAPACK+BLAS):    -llapack -lblas -lpthread
> On 9/1/2018 12:10 PM, Indranil mal wrote:
>
> Any specific directory I have to install it or any?
>
>
> Thanking you
> Indranil
>
>
> On Sat, Sep 1, 2018 at 11:28 PM Indranil mal <indranil.mal at gmail.com>
> wrote:
>
>> I have *scalapack-2.0.2 *will it be all right to install or I have to
>> follow use BLAS
>>
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