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

Tiziano Müller tiziano... at chem.uzh.ch
Fri Jul 5 09:34:42 UTC 2019


Dear Pradip,

please keep posting your questions to the CP2K google group.

To answer your question: the arch files generated by the toolchain 
script have to be copied to cp2k-6.1/arch

Best regards,
Tiziano

On 04.07.19 23:07, Pradip Si wrote:
> Dear Tiziano,
>                        This time I successfully install toolchains and 
> got the message like this,
> Done!
> *Now copy:
>    cp /home/acdsd5/Softwares/cp2k-6.1/tools/toolchain/install/arch/* to 
> the cp2k/arch/ directory
> To use the installed tools and libraries and cp2k version
> compiled with it you will first need to execute at the prompt:
>    source /home/acdsd5/Softwares/cp2k-6.1/tools/toolchain/install/setup
> To build CP2K you should change directory:
>    cd cp2k/makefiles/
>    make -j 36 ARCH=local VERSION="sopt sdbg ssmp"
> 
> arch files for GPU enabled CUDA versions are named "local_cuda.*"
> arch files for valgrind versions are named "local_valgrind.*"
> arch files for coverage versions are named "local_coverage.*"*
> 
> I followed it but not worked
> My question is, during copying the file 
> from /home/acdsd5/Softwares/cp2k-6.1/tools/toolchain/install/arch/*
> should I need to creat new cp2k directory? or copy to same cp2k-6.1/arch 
> directory.
> sorry for the inconvenience. Thank you.
> 
> Best regards,
> Pradip
> 
> 
> 
> 
> On Thu, Dec 6, 2018 at 7:12 AM Tiziano Müller 
> <tiziano... at chem.uzh.ch <mailto:tiziano... at chem.uzh.ch>> wrote:
> 
>     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>
>     <mailto: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>>
>      >     <mailto: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> <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>>
>      >     <mailto: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> <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



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