[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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