<div dir="ltr">Hi Tiziano<div><br></div><div>I added -lxcf03  (-lxc was already there) to the .mk file, but this does not solve the issue.</div><div><br></div><div><div><div>/CP2K-OMEN-GCC/cp2k/cp2k/tools/toolchain/install/libxc-4.0.3/lib/libxcf03.a(libxcf03_la-libxcf03.o): In function `__xc_f03_lib_m_MOD_xc_f03_functional_get_number':</div><div>/CP2K-OMEN-GCC/cp2k/cp2k/tools/toolchain/build/libxc-4.0.3/src/./libxc_master.F03:694: undefined reference to `xc_functional_get_number'</div><div>/CP2K-OMEN-GCC/cp2k/cp2k/tools/toolchain/install/libxc-4.0.3/lib/libxcf03.a(libxcf03_la-libxcf03.o): In function `__xc_f03_lib_m_MOD_xc_f03_functional_get_name':</div><div>/CP2K-OMEN-GCC/cp2k/cp2k/tools/toolchain/build/libxc-4.0.3/src/./libxc_master.F03:687: undefined reference to `xc_functional_get_name'</div><div>/CP2K-OMEN-GCC/cp2k/cp2k/tools/toolchain/install/libxc-4.0.3/lib/libxcf03.a(libxcf03_la-libxcf03.o): In function `__xc_f03_lib_m_MOD_xc_f03_func_get_info':</div><div>/CP2K-OMEN-GCC/cp2k/cp2k/tools/toolchain/build/libxc-4.0.3/src/./libxc_master.F03:680: undefined reference to `xc_func_get_info'</div><div>/CP2K-OMEN-GCC/cp2k/cp2k/tools/toolchain/install/libxc-4.0.3/lib/libxcf03.a(libxcf03_la-libxcf03.o): In function `__xc_f03_lib_m_MOD_xc_f03_func_end':</div></div></div><div><br></div><div><br></div><div>Bests</div><div>Luca </div><div><br><br>On Wednesday, May 22, 2019 at 9:31:21 AM UTC+2, Tiziano Müller wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi Luca,
<br>
<br>I guess one or both of
<br>
<br>   -lxcf03 -lxc
<br>
<br>are missing from the linker line.
<br>
<br>Best regards,
<br>Tiziano
<br>
<br>On 22.05.19 09:07, Luca wrote:
<br>> Dear Tiziano
<br>> 
<br>> yes, I forgot to source the setup. However, setting the environment does 
<br>> not seem to be enough for compiling omen.
<br>> The installer gets stuck now with:
<br>> 
<br>> DHAVE_MUMPS  -DHAVE_PEXSI    -lrt -ldl -lstdc++ -lgfortran -lmpifort 
<br>> -lopenblas
<br>> /CP2K-OMEN-GCC/cp2k/cp2k/lib/<wbr>local/popt/libcp2k.a(xc_libxc.<wbr>o): In 
<br>> function `__xc_libxc_MOD_libxc_lsd_<wbr>eval':
<br>> /CP2K-OMEN-GCC/cp2k/cp2k/src/<wbr>xc/xc_libxc.F:631: undefined reference to 
<br>> `__xc_f03_lib_m_MOD_xc_f03_<wbr>func_init'
<br>> /CP2K-OMEN-GCC/cp2k/cp2k/src/<wbr>xc/xc_libxc.F:632: undefined reference to 
<br>> `__xc_f03_lib_m_MOD_xc_f03_<wbr>func_get_info'
<br>> /CP2K-OMEN-GCC/cp2k/cp2k/lib/<wbr>local/popt/libcp2k.a(xc_libxc.<wbr>o): In 
<br>> function `libxc_lsd_calc':
<br>> /CP2K-OMEN-GCC/cp2k/cp2k/src/<wbr>xc/xc_libxc.F:1621: undefined reference to 
<br>> `__xc_f03_lib_m_MOD_xc_f03_<wbr>func_init'
<br>> /CP2K-OMEN-GCC/cp2k/cp2k/src/<wbr>xc/xc_libxc.F:1622: undefined reference to 
<br>> `__xc_f03_lib_m_MOD_xc_f03_<wbr>func_get_info'
<br>> /CP2K-OMEN-GCC/cp2k/cp2k/src/<wbr>xc/xc_libxc.F:2281: undefined reference to 
<br>> `__xc_f03_lib_m_MOD_xc_f03_<wbr>func_info_get_family'
<br>> /CP2K-OMEN-GCC/cp2k/cp2k/src/<wbr>xc/xc_libxc.F:1962: undefined reference to 
<br>> `__xc_f03_lib_m_MOD_xc_f03_<wbr>mgga_exc'
<br>> /CP2K-OMEN-GCC/cp2k/cp2k/src/<wbr>xc/xc_libxc.F:1962: undefined reference to 
<br>> `__xc_f03_lib_m_MOD_xc_f03_<wbr>mgga_exc'
<br>> /CP2K-OMEN-GCC/cp2k/cp2k/src/<wbr>xc/xc_libxc.F:1759: undefined reference to 
<br>> `__xc_f03_lib_m_MOD_xc_f03_<wbr>gga_exc'
<br>> /CP2K-OMEN-GCC/cp2k/cp2k/src/<wbr>xc/xc_libxc.F:1759: undefined reference to 
<br>> `__xc_f03_lib_m_MOD_xc_f03_<wbr>gga_exc'
<br>> 
<br>> 
<br>> Could you please help me again?
<br>> 
<br>> Bests
<br>> Luca
<br>> 
<br>> 
<br>> 
<br>> 
<br>> 
<br>> On Tuesday, May 21, 2019 at 1:05:50 PM UTC+2, Tiziano Müller wrote:
<br>> 
<br>>     Hi Luca,
<br>> 
<br>>     this means that the linker is unable to find the mentioned libraries
<br>>     [1].
<br>> 
<br>>     Make sure you source the `setup` file from the toolchain (as instructed
<br>>     by the toolchain script):
<br>> 
<br>>         source [...]/cp2k/tools/toolchain/<wbr>install/setup
<br>> 
<br>>     which adds the library paths to the variable `$LD_LIBRARY_PATH` from
<br>>     where the linker should pick them up.
<br>> 
<br>>     Best regards,
<br>>     Tiziano
<br>> 
<br>>     [1]
<br>>     <a href="https://stackoverflow.com/questions/16710047/usr-bin-ld-cannot-find-lnameofthelibrary" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fstackoverflow.com%2Fquestions%2F16710047%2Fusr-bin-ld-cannot-find-lnameofthelibrary\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHdvNRAZFk1wk9_xsYGhuJIpzsz4A';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fstackoverflow.com%2Fquestions%2F16710047%2Fusr-bin-ld-cannot-find-lnameofthelibrary\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHdvNRAZFk1wk9_xsYGhuJIpzsz4A';return true;">https://stackoverflow.com/<wbr>questions/16710047/usr-bin-ld-<wbr>cannot-find-lnameofthelibrary</a>
<br>>     <<a href="https://stackoverflow.com/questions/16710047/usr-bin-ld-cannot-find-lnameofthelibrary" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fstackoverflow.com%2Fquestions%2F16710047%2Fusr-bin-ld-cannot-find-lnameofthelibrary\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHdvNRAZFk1wk9_xsYGhuJIpzsz4A';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fstackoverflow.com%2Fquestions%2F16710047%2Fusr-bin-ld-cannot-find-lnameofthelibrary\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHdvNRAZFk1wk9_xsYGhuJIpzsz4A';return true;">https://stackoverflow.com/<wbr>questions/16710047/usr-bin-ld-<wbr>cannot-find-lnameofthelibrary</a>>
<br>> 
<br>> 
<br>>     On 21.05.19 11:09, Luca wrote:
<br>>      > Dear Tiziano
<br>>      >
<br>>      > I was able to compile libcp2k, but I was less lucky with omen.
<br>>      >
<br>>      > I get the errors
<br>>      >
<br>>      > /usr/bin/ld: cannot find -lxsmmf
<br>>      > /usr/bin/ld: cannot find -lxsmm
<br>>      > /usr/bin/ld: cannot find -lderiv
<br>>      > /usr/bin/ld: cannot find -lint
<br>>      > /usr/bin/ld: cannot find -lxcf90
<br>>      > /usr/bin/ld: cannot find -lxc
<br>>      > /usr/bin/ld: cannot find -lfftw3
<br>>      > /usr/bin/ld: cannot find -lmpifort
<br>>      > /usr/bin/ld: cannot find -lopenblas
<br>>      >
<br>>      > Could you please help me with this?
<br>>      >
<br>>      > Bests
<br>>      > Luca
<br>>      >
<br>>      >
<br>>      > On Monday, May 20, 2019 at 12:48:24 PM UTC+2, Tiziano Müller wrote:
<br>>      >
<br>>      >     Hi Luca,
<br>>      >
<br>>      >     On 20.05.19 10:21, Luca wrote:
<br>>      >      > Dear Tiziano
<br>>      >      >
<br>>      >      > thank you for your answer. Unfortunately, your hints do
<br>>     not fix the
<br>>      >      > issue. The path to the cp2k sources is
<br>>      >     .../CP2K-OMEN/cp2k/cp2k/src. > I believe the reason is that the
<br>>      >     script package_versions.sh do not exist
<br>>      >      > in the dir ../script.
<br>>      >      > Furthermore, that script is not even present in the entire
<br>>     cp2k dir.
<br>>      >      > Does anyone know the reason for that? Which is the cp2k
<br>>     release I
<br>>      >     have
<br>>      >      > to use with OMEN? I am using the 6.1
<br>>      >
<br>>      >     in v6.1 the script should still be there:
<br>>      >
<br>>      >
<br>>     <a href="https://github.com/cp2k/cp2k/blob/v6.1.0/tools/toolchain/scripts/package_versions.sh" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fv6.1.0%2Ftools%2Ftoolchain%2Fscripts%2Fpackage_versions.sh\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGUTi-C-6QBhBvhe88tc8k4iVul3A';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fv6.1.0%2Ftools%2Ftoolchain%2Fscripts%2Fpackage_versions.sh\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGUTi-C-6QBhBvhe88tc8k4iVul3A';return true;">https://github.com/cp2k/cp2k/<wbr>blob/v6.1.0/tools/toolchain/<wbr>scripts/package_versions.sh</a>
<br>>     <<a href="https://github.com/cp2k/cp2k/blob/v6.1.0/tools/toolchain/scripts/package_versions.sh" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fv6.1.0%2Ftools%2Ftoolchain%2Fscripts%2Fpackage_versions.sh\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGUTi-C-6QBhBvhe88tc8k4iVul3A';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fv6.1.0%2Ftools%2Ftoolchain%2Fscripts%2Fpackage_versions.sh\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGUTi-C-6QBhBvhe88tc8k4iVul3A';return true;">https://github.com/cp2k/cp2k/<wbr>blob/v6.1.0/tools/toolchain/<wbr>scripts/package_versions.sh</a>>
<br>> 
<br>>      >    
<br>>     <<a href="https://github.com/cp2k/cp2k/blob/v6.1.0/tools/toolchain/scripts/package_versions.sh" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fv6.1.0%2Ftools%2Ftoolchain%2Fscripts%2Fpackage_versions.sh\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGUTi-C-6QBhBvhe88tc8k4iVul3A';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fv6.1.0%2Ftools%2Ftoolchain%2Fscripts%2Fpackage_versions.sh\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGUTi-C-6QBhBvhe88tc8k4iVul3A';return true;">https://github.com/cp2k/cp2k/<wbr>blob/v6.1.0/tools/toolchain/<wbr>scripts/package_versions.sh</a>
<br>>     <<a href="https://github.com/cp2k/cp2k/blob/v6.1.0/tools/toolchain/scripts/package_versions.sh" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fv6.1.0%2Ftools%2Ftoolchain%2Fscripts%2Fpackage_versions.sh\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGUTi-C-6QBhBvhe88tc8k4iVul3A';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fv6.1.0%2Ftools%2Ftoolchain%2Fscripts%2Fpackage_versions.sh\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGUTi-C-6QBhBvhe88tc8k4iVul3A';return true;">https://github.com/cp2k/cp2k/<wbr>blob/v6.1.0/tools/toolchain/<wbr>scripts/package_versions.sh</a>>>
<br>> 
<br>>      >
<br>>      >
<br>>      >     But it seems that the script by default pulls from old SVN
<br>>     trunk which
<br>>      >     is already missing the `package_versions.sh`.
<br>>      >
<br>>      >     You can proceed by either commenting out the SVN checkout
<br>>     part in
<br>>      >     OMEN's
<br>>      >     `installer.sh` and make sure it uses the CP2K sources you
<br>>     provide or
<br>>      >     change
<br>>      >
<br>>      >         cp2kTRUNKorRELEASE="trunk"
<br>>      >         cp2kRELEASEVER="4_1"
<br>>      >
<br>>      >     to
<br>>      >
<br>>      >         cp2kTRUNKorRELEASE="release"
<br>>      >         cp2kRELEASEVER="6_1"
<br>>      >
<br>>      >     which should make the script pull version 6.1 from the old
<br>>     SVN (both
<br>>      >     methods not tested by me).
<br>>      >     In any what it seems you need some manual work to make the
<br>>      >     `installer.sh` work again.
<br>>      >
<br>>      >     Best regards,
<br>>      >     Tiziano
<br>>      >
<br>>      >      >
<br>>      >      > Best Regards.
<br>>      >      > Luca
<br>>      >      >
<br>>      >      > On Monday, May 20, 2019 at 9:22:00 AM UTC+2, Tiziano
<br>>     Müller wrote:
<br>>      >      >
<br>>      >      >     Hi Luca,
<br>>      >      >
<br>>      >      >     the dft-transport code seems to be assuming the old CP2K
<br>>      >     directory
<br>>      >      >     layout from when we were still using Subversion.
<br>>      >      >
<br>>      >      >     It might be enough to correct line 111 in the
<br>>     installer.sh to
<br>>      >      >
<br>>      >      >         cp2k_toolchainDIR=${cp2kDIR}/<wbr>tools/toolchain
<br>>      >      >
<br>>      >      >     ... and in lines 121, 130, 403 remove the `cp2k/` as
<br>>     well.
<br>>      >      >
<br>>      >      >     Best regards,
<br>>      >      >     Tiziano
<br>>      >      >
<br>>      >      >     On 19.05.19 21:57, Luca wrote:
<br>>      >      >      > Dear developers
<br>>      >      >      >
<br>>      >      >      > I am trying to install CP2K+OMEN by using the
<br>>     installer.sh
<br>>      >     script
<br>>      >      >      > provided with the dft-transport sources.
<br>>      >      >      > Unfortunately, the installer does not finish his work
<br>>      >     since it
<br>>      >      >     crashes
<br>>      >      >      > with the error:
<br>>      >      >      >
<br>>      >      >      >
<br>>      >      >
<br>>      >    
<br>>     ------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>--------------
<br>> 
<br>>      >
<br>>      >      >
<br>>      >      >      >   build CP2K you should change directory:
<br>>      >      >      >    cd cp2k/makefiles/
<br>>      >      >      >    make -j 16 ARCH=local VERSION="sopt sdbg ssmp
<br>>     popt pdbg
<br>>      >     psmp"
<br>>      >      >      >
<br>>      >      >      > arch files for GPU enabled CUDA versions are named
<br>>      >     "local_cuda.*"
<br>>      >      >      > arch files for valgrind versions are named
<br>>     "local_valgrind.*"
<br>>      >      >      > arch files for coverage versions are named
<br>>     "local_coverage.*"
<br>>      >      >      > ./installer.sh: line 141:
<br>>      >      >      >
<br>>      >      >
<br>>      >    
<br>>     .../CP2K-OMEN/cp2k/cp2k/tools/<wbr>toolchain/scripts/package_<wbr>versions.sh: No
<br>>      >      >      > such file or directory
<br>>      >      >      >
<br>>      >      >
<br>>      >    
<br>>     ------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>--------------
<br>> 
<br>>      >
<br>>      >      >
<br>>      >      >      >
<br>>      >      >      > Could you please help me to overcome this issue?
<br>>      >      >      > Best Regards.
<br>>      >      >      >
<br>>      >      >      > Luca
<br>>      >      >      >
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<br>>      >      >     Tiziano Müller
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<br>>      >     --
<br>>      >     Tiziano Müller
<br>>      >     University of Zurich
<br>>      >     Department of Chemistry
<br>>      >     Winterthurerstrasse 190
<br>>      >     CH-8057 Zürich
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<br>>      >     Tel: +41 44 63 54234
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<br>>      > <a>tiz...@chem.uzh.ch</a>
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<br>> 
<br>>     -- 
<br>>     Tiziano Müller
<br>>     University of Zurich
<br>>     Department of Chemistry
<br>>     Winterthurerstrasse 190
<br>>     CH-8057 Zürich
<br>> 
<br>>     Tel: +41 44 63 54234
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<br>>     <a>tiz...@chem.uzh.ch</a> <javascript:>
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<br>-- 
<br>Tiziano Müller
<br>University of Zurich
<br>Department of Chemistry
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich
<br>
<br>Tel: +41 44 63 54234
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