[CP2K-user] [CP2K:15247] Install steps with no internet

[Tiziano Müller]

Hi,

you can always take one of the arch files in `arch/` as a template and 
edit it to your needs. When using the Intel Parallel Studio (that is 
with Intel Compiler, Intel MPI, Intel MKL)

   arch/Linux-x86-64-intel-minimal.psmp

might be a good starting point.

You would then build CP2K with this arch file using:

   make -j ARCH=Linux-x86-64-intel-minimal VERSION=psmp

(run in the directory with the Makefile).

I'd strongly suggest to make a copy of one of the arch files, giving it 
a unique name in the process. But you should keep the VERSION 
(corresponding to the part after the dot) to either ssmp (when building 
only OpenMP-parallel) or psmp (when building for OpenMP- and MPI-parallel).

Best,
Tiziano

On 4/27/21 2:14 PM, MEF wrote:
> Hi,
> 
> I'm trying to install CP2K but my cluster has no outside world excess 
> (internet); I can't change this. The install instructions says to run 
> "install_cp2k_toolchain.sh" but this ends up trying to download 
> programs. I have most compiler e.g. gnu/intel/openmpi. For example, I 
> have tried:
> 
>   ./install_cp2k_toolchain.sh --mpi-mode=openmpi --math-mode=mkl 
> --with-mkl=/opt/mkl/lib/intel64
> 
> however, the script tries to get:
> "Getting proc arch info using OpenBLAS tools"
> but I'm telling it to use mkl.
> 
> Do I need to run "install_cp2k_toolchain.sh" or can I edit one of the 
> "arch" files and "make".
> 
> Thanks for any help
> 
> 
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch