[CP2K-user] [CP2K:11766] CP2K+OMEN

Tiziano Müller tiziano... at chem.uzh.ch
Tue May 21 11:05:44 UTC 2019


Hi Luca,

this means that the linker is unable to find the mentioned libraries [1].

Make sure you source the `setup` file from the toolchain (as instructed 
by the toolchain script):

   source [...]/cp2k/tools/toolchain/install/setup

which adds the library paths to the variable `$LD_LIBRARY_PATH` from 
where the linker should pick them up.

Best regards,
Tiziano

[1] 
https://stackoverflow.com/questions/16710047/usr-bin-ld-cannot-find-lnameofthelibrary

On 21.05.19 11:09, Luca wrote:
> Dear Tiziano
> 
> I was able to compile libcp2k, but I was less lucky with omen.
> 
> I get the errors
> 
> /usr/bin/ld: cannot find -lxsmmf
> /usr/bin/ld: cannot find -lxsmm
> /usr/bin/ld: cannot find -lderiv
> /usr/bin/ld: cannot find -lint
> /usr/bin/ld: cannot find -lxcf90
> /usr/bin/ld: cannot find -lxc
> /usr/bin/ld: cannot find -lfftw3
> /usr/bin/ld: cannot find -lmpifort
> /usr/bin/ld: cannot find -lopenblas
> 
> Could you please help me with this?
> 
> Bests
> Luca
> 
> 
> On Monday, May 20, 2019 at 12:48:24 PM UTC+2, Tiziano Müller wrote:
> 
>     Hi Luca,
> 
>     On 20.05.19 10:21, Luca wrote:
>      > Dear Tiziano
>      >
>      > thank you for your answer. Unfortunately, your hints do not fix the
>      > issue. The path to the cp2k sources is
>     .../CP2K-OMEN/cp2k/cp2k/src. > I believe the reason is that the
>     script package_versions.sh do not exist
>      > in the dir ../script.
>      > Furthermore, that script is not even present in the entire cp2k dir.
>      > Does anyone know the reason for that? Which is the cp2k release I
>     have
>      > to use with OMEN? I am using the 6.1
> 
>     in v6.1 the script should still be there:
> 
>     https://github.com/cp2k/cp2k/blob/v6.1.0/tools/toolchain/scripts/package_versions.sh
>     <https://github.com/cp2k/cp2k/blob/v6.1.0/tools/toolchain/scripts/package_versions.sh>
> 
> 
>     But it seems that the script by default pulls from old SVN trunk which
>     is already missing the `package_versions.sh`.
> 
>     You can proceed by either commenting out the SVN checkout part in
>     OMEN's
>     `installer.sh` and make sure it uses the CP2K sources you provide or
>     change
> 
>         cp2kTRUNKorRELEASE="trunk"
>         cp2kRELEASEVER="4_1"
> 
>     to
> 
>         cp2kTRUNKorRELEASE="release"
>         cp2kRELEASEVER="6_1"
> 
>     which should make the script pull version 6.1 from the old SVN (both
>     methods not tested by me).
>     In any what it seems you need some manual work to make the
>     `installer.sh` work again.
> 
>     Best regards,
>     Tiziano
> 
>      >
>      > Best Regards.
>      > Luca
>      >
>      > On Monday, May 20, 2019 at 9:22:00 AM UTC+2, Tiziano Müller wrote:
>      >
>      >     Hi Luca,
>      >
>      >     the dft-transport code seems to be assuming the old CP2K
>     directory
>      >     layout from when we were still using Subversion.
>      >
>      >     It might be enough to correct line 111 in the installer.sh to
>      >
>      >         cp2k_toolchainDIR=${cp2kDIR}/tools/toolchain
>      >
>      >     ... and in lines 121, 130, 403 remove the `cp2k/` as well.
>      >
>      >     Best regards,
>      >     Tiziano
>      >
>      >     On 19.05.19 21:57, Luca wrote:
>      >      > Dear developers
>      >      >
>      >      > I am trying to install CP2K+OMEN by using the installer.sh
>     script
>      >      > provided with the dft-transport sources.
>      >      > Unfortunately, the installer does not finish his work
>     since it
>      >     crashes
>      >      > with the error:
>      >      >
>      >      >
>      >    
>     --------------------------------------------------------------------------------------------------------
> 
>      >
>      >      >   build CP2K you should change directory:
>      >      >    cd cp2k/makefiles/
>      >      >    make -j 16 ARCH=local VERSION="sopt sdbg ssmp popt pdbg
>     psmp"
>      >      >
>      >      > 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.*"
>      >      > ./installer.sh: line 141:
>      >      >
>      >    
>     .../CP2K-OMEN/cp2k/cp2k/tools/toolchain/scripts/package_versions.sh: No
>      >      > such file or directory
>      >      >
>      >    
>     --------------------------------------------------------------------------------------------------------
> 
>      >
>      >      >
>      >      > Could you please help me to overcome this issue?
>      >      > Best Regards.
>      >      >
>      >      > Luca
>      >      >
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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 <http://www.chem.uzh.ch> <http://www.chem.uzh.ch>
>      > tiz... at chem.uzh.ch <javascript:>
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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 <http://www.chem.uzh.ch>
>     tiz... at chem.uzh.ch
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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



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