[Wien] Problem in wien2k17 installation on remote server

[Gavin Abo]

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 
> <mailto: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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