[CP2K-user] [CP2K:10978] Error in Compilation ARCH files

[Tiziano Müller]

Dear Pradip

On 06.12.18 12:12, Pradip Si wrote:
> Dear Tiziano,
>                          sorry for the inconvenience. I was trying to 
> build toolchains for cp2k. I am getting the error-
> * ERROR: (/opt/cp2k-6.1.0/tools/toolchain/scripts/install_openblas.sh, 
> line 19) Non-zero exit code detected.

Can you please check the log files

   /opt/cp2k-6.1.0/tools/toolchain/build/OpenBLAS-0.2.20/make.omp.log
   /opt/cp2k-6.1.0/tools/toolchain/build/OpenBLAS-0.2.20/make.serial.log
   /opt/cp2k-6.1.0/tools/toolchain/build/OpenBLAS-0.2.20/install.omp.log
   /opt/cp2k-6.1.0/tools/toolchain/build/OpenBLAS-0.2.20/install.serial.log

for errors?

> *
> I don't know whether or not it is suitable to use the cp2k to do some 
> simulation in the CentOS corporate system

CP2K should build and run on Centos just fine.

Best regards,
Tiziano

> 
> with regards,
> Pradip
> **
> 
> On Wed, Nov 28, 2018 at 12:43 PM Tiziano Müller 
> <tiziano... at chem.uzh.ch <mailto:tiziano... at chem.uzh.ch>> wrote:
> 
>     Dear Pradip
> 
>     As I wrote:
> 
>      >     If you have MPI installed (a development package if you're
>     using MPI
>      >     from a Linux distribution), make sure that you either specify the
>      >     correct compiler name (MPI compiler wrapper) in your arch
>     file or that
>      >     the directory where your `mpif90` is located is in your PATH
>     variable
>      >     (check with `command -v mpif90`).
> 
>     see also
> 
>     https://unix.stackexchange.com/a/26059
> 
>     Best regards,
>     Tiziano
> 
>     Am 28.11.18 um 07:03 schrieb Pradip Si:
>      > Dear Tiziano,
>      >                     I have installed MPI and openBLAS-0-2-20 for
>      > toolchain. Still I am getting this error.
>      > Best regards,
>      > Pradip
>      >
>      > On Tue, Nov 27, 2018 at 4:06 PM Tiziano Müller
>      > <tiziano... at chem.uzh.ch <mailto:tiziano... at chem.uzh.ch>
>     <mailto:tiziano... at chem.uzh.ch
>     <mailto:tiziano... at chem.uzh.ch>>> wrote:
>      >
>      >     Dear Pradip
>      >
>      >     On 27.11.18 11:16, Pradip Si wrote:
>      >     > Dear all,
>      >     >               I'm trying to install *cp2k 6.1*, I followed the
>      >     > instructions on the documentation, however I am still
>     having this
>      >     error.
>      >     > I also added the ARCH file that is edited by me -which is the
>      >     source of
>      >     > the problem I think.
>      >
>      >     I only see the error.txt, but this indicates already a number of
>      >     problems.
>      >
>      >     First it seems that your MPI installation is incomplete:
>      >
>      >        /bin/sh: mpif90: command not found
>      >
>      >     If you have MPI installed (a development package if you're
>     using MPI
>      >     from a Linux distribution), make sure that you either specify the
>      >     correct compiler name (MPI compiler wrapper) in your arch
>     file or that
>      >     the directory where your `mpif90` is located is in your PATH
>     variable
>      >     (check with `command -v mpif90`).
>      >
>      >     Furthermore, the include paths in your compilation output
>     point to
>      >     `/fftw/3.3/include`, `/libxsmm/1.9/include`, etc. suggesting
>     that you
>      >     based your ARCH file on `Linux-x86-64-gfortran.popt` but did
>     not set
>      >     the
>      >     required `GCC_DIR` variable with all the requirements for
>     CP2K, see also
>      >
>      > https://www.cp2k.org/howto:compile
>      >
>      >     If you haven't build those dependencies yet, I suggest you
>     use one of
>      >     the following options:
>      >
>      >     * the CP2K toolchain in tools/toolchain
>      >        ... builds all dependencies and generates matching ARCH files
>      >     * Spack: https://spack.io/
>      >        ... can build CP2K with all specified dependencies
>      >     * EasyBuild: https://easybuild.readthedocs.io/
>      >        ... can build CP2K with all specified dependencies
>      >
>      >     Best regards,
>      >     Tiziano
>      >
>      >     --
>      >     Tiziano Müller
>      >     University of Zurich
>      >     Department of Chemistry
>      >     Winterthurerstrasse 190
>      >     CH-8057 Zürich
>      >
>      >     Tel: +41 44 63 54234
>      > www.chem.uzh.ch <http://www.chem.uzh.ch> <http://www.chem.uzh.ch>
>      > tiziano... at chem.uzh.ch <mailto:tiziano... at chem.uzh.ch>
>     <mailto:tiziano... at chem.uzh.ch
>     <mailto:tiziano... at chem.uzh.ch>>
>      >
> 
>     -- 
>     Tiziano Müller
>     University of Zurich
>     Department of Chemistry
>     Winterthurerstrasse 190
>     CH-8057 Zürich
> 
>     Tel: +41 44 63 54234
>     www.chem.uzh.ch <http://www.chem.uzh.ch>
>     tiziano... at chem.uzh.ch <mailto:tiziano... at chem.uzh.ch>
> 

-- 
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