On Fri, Oct 23, 2020 at 06:17 sandipan c <[email protected]> wrote:
> Hi Christoph,
>
> thanks for your response.
>
> I tried votca installing its own gromacs, using the following command:
> cmake -Bbuilddir -DBUILD_CSGAPPS=ON -DBUILD_XTP=ON -DBUILD_OWN_GMX=on
> -DCMAKE_INSTALL_PREFIX=${prefix} votca
>
I misspoke the option is called -DBUILD_OWN_GROMACS=on
Christoph
>
>
> The error still persists:
> cmake -Bbuilddir -DBUILD_CSGAPPS=ON -DBUILD_XTP=ON -DBUILD_OWN_GMX=on
> -DCMAKE_INSTALL_PREFIX=${prefix} votca
> -- MKL: Thread Layer(Intel OpenMP) Interface(4-byte Integer)
> -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh scripts
> included with your installation of MKL. This script searches for the
> libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows) environment
> variables (missing: MKL_INCLUDE_DIR MKL_Core_LINK_LIBRARY
> MKL_Interface_LINK_LIBRARY MKL_ThreadLayer_LINK_LIBRARY)
> -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh scripts
> included with your installation of MKL. This script searches for the
> libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows) environment
> variables (missing: MKL_INCLUDE_DIR MKL_Core_STATIC_LINK_LIBRARY
> MKL_Interface_STATIC_LINK_LIBRARY MKL_ThreadLayer_STATIC_LINK_LIBRARY)
> -- Found Boost: /usr/include (found suitable version "1.58.0", minimum
> required is "1.53.0") found components: program_options filesystem system
> -- MKL: Thread Layer(Intel OpenMP) Interface(4-byte Integer)
> -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh scripts
> included with your installation of MKL. This script searches for the
> libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows) environment
> variables (missing: MKL_INCLUDE_DIR MKL_Core_LINK_LIBRARY
> MKL_Interface_LINK_LIBRARY MKL_ThreadLayer_LINK_LIBRARY)
> -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh scripts
> included with your installation of MKL. This script searches for the
> libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows) environment
> variables (missing: MKL_INCLUDE_DIR MKL_Core_STATIC_LINK_LIBRARY
> MKL_Interface_STATIC_LINK_LIBRARY MKL_ThreadLayer_STATIC_LINK_LIBRARY)
> -- Found Eigen3: /usr/lib/cmake/eigen3
> -- Found Boost: /usr/include (found suitable version "1.58.0", minimum
> required is "1.53.0") found components: program_options filesystem system
> regex
> -- Found Eigen3: /usr/lib/cmake/eigen3
> -- Found VOTCA_TOOLS:
> CMake Error at csg/CMakeModules/FindGROMACS.cmake:58 (message):
> Could not find a suitable gromacs library. gmx_version is not defined in
> the gromacs library, that is very very strange, take a look at the error
> message in
>
> /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeError.log
> to find out what was going wrong. This most likely means that your
> gromacs
> version is too old, we need at least gromacs 2016!
> Call Stack (most recent call first):
> CMakeLists.txt:112 (_find_package)
> csg/CMakeLists.txt:87 (find_package)
>
>
> -- Configuring incomplete, errors occurred!
> See also
> "/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeOutput.log".
> See also
> "/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeError.log".
>
> Could you please suggest what I am doing wrong?
>
> Thanks,
> Sandipan
>
> On Fri, Oct 23, 2020 at 5:20 PM Christoph Junghans <[email protected]>
> wrote:
>
>>
>>
>> On Fri, Oct 23, 2020, 05:15 sandipan c <[email protected]> wrote:
>>
>>> Thanks Christoph for your response.
>>>
>>> I have successfully installed a newer version of eigen3 package. Now, I
>>> get the following error message regarding gromacs version being too old:
>>>
>>> -- Found Eigen3: /usr/lib/cmake/eigen3
>>> -- Found Boost: /usr/include (found suitable version "1.58.0", minimum
>>> required is "1.53.0") found components: program_options filesystem system
>>> regex
>>> -- Found Eigen3: /usr/lib/cmake/eigen3
>>> -- Found VOTCA_TOOLS:
>>> CMake Error at csg/CMakeModules/FindGROMACS.cmake:58 (message):
>>> Could not find a suitable gromacs library. gmx_version is not defined
>>> in
>>> the gromacs library, that is very very strange, take a look at the
>>> error
>>> message in
>>>
>>> /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeError.log
>>> to find out what was going wrong. This most likely means that your
>>> gromacs
>>> version is too old, we need at least gromacs 2016!
>>> Call Stack (most recent call first):
>>> CMakeLists.txt:112 (_find_package)
>>> csg/CMakeLists.txt:87 (find_package)
>>>
>>>
>>> -- Configuring incomplete, errors occurred!
>>> See also
>>> "/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeOutput.log".
>>> See also
>>> "/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeError.log".
>>>
>>> ---------------------------------------------
>>> I have installed all the dependencies and now I have separately
>>> installed the latest version of gromacs (5.1.1). However, I still get this
>>> error.
>>>
>>> Could you please suggest ways to resolve this?
>>>
>>
>> Gromacs 5.1.1 is pretty old, please install gromacs-2019 instead. Or use
>> -DBUILD_OWN_GMX=on, have votca build it's own gromacs version.
>>
>> Christoph
>>
>>
>>> Thanks,
>>> Sandipan
>>>
>>> On Fri, Oct 16, 2020 at 12:42 AM Christoph Junghans <[email protected]>
>>> wrote:
>>>
>>>> On Thu, Oct 15, 2020 at 1:01 PM sandipan c <[email protected]>
>>>> wrote:
>>>> >
>>>> > Hi,
>>>> >
>>>> > I am trying to install VOTCA in my desktop, having Ubuntu 16.04. I
>>>> have installed all the dependencies. The cmake version is 3.18. But, when I
>>>> type the command "cmake -B builddir -DBUILD_CSGAPPS=ON -DBUILD_XTP=ON
>>>> -DCMAKE_INSTALL_PREFIX=${prefix} votca", I get the following error:
>>>> >
>>>> --------------------------------------------------------------------------------------------------------------------------
>>>> > -- MKL: Thread Layer(Intel OpenMP) Interface(4-byte Integer)
>>>> > -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh
>>>> scripts included with your installation of MKL. This script searches for
>>>> the libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows)
>>>> environment variables (missing: MKL_INCLUDE_DIR MKL_Core_LINK_LIBRARY
>>>> MKL_Interface_LINK_LIBRARY MKL_ThreadLayer_LINK_LIBRARY)
>>>> > -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh
>>>> scripts included with your installation of MKL. This script searches for
>>>> the libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows)
>>>> environment variables (missing: MKL_INCLUDE_DIR
>>>> MKL_Core_STATIC_LINK_LIBRARY MKL_Interface_STATIC_LINK_LIBRARY
>>>> MKL_ThreadLayer_STATIC_LINK_LIBRARY)
>>>> > -- MKL: Thread Layer(Intel OpenMP) Interface(4-byte Integer)
>>>> > -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh
>>>> scripts included with your installation of MKL. This script searches for
>>>> the libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows)
>>>> environment variables (missing: MKL_INCLUDE_DIR MKL_Core_LINK_LIBRARY
>>>> MKL_Interface_LINK_LIBRARY MKL_ThreadLayer_LINK_LIBRARY)
>>>> > -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh
>>>> scripts included with your installation of MKL. This script searches for
>>>> the libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows)
>>>> environment variables (missing: MKL_INCLUDE_DIR
>>>> MKL_Core_STATIC_LINK_LIBRARY MKL_Interface_STATIC_LINK_LIBRARY
>>>> MKL_ThreadLayer_STATIC_LINK_LIBRARY)
>>>> > CMake Error at CMakeLists.txt:112 (_find_package):
>>>> > Could not find a configuration file for package "Eigen3" that is
>>>> compatible
>>>> > with requested version "3.3.0".
>>>> >
>>>> > The following configuration files were considered but not accepted:
>>>> >
>>>> > /usr/lib/cmake/eigen3/Eigen3Config.cmake, version: unknown
>>>> >
>>>> > Call Stack (most recent call first):
>>>> > tools/CMakeLists.txt:75 (find_package)
>>>> >
>>>> >
>>>> > -- Configuring incomplete, errors occurred!
>>>> > See also
>>>> "/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeOutput.log".
>>>> > See also
>>>> "/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeError.log".
>>>> > ----------------------------------------------------------------------
>>>> >
>>>> > Could anyone please help regarding how to solve this problem.
>>>> You can ignore all the MKL messages, but you will need to install a
>>>> newer version of the eigen3 package.
>>>>
>>>> Christoph
>>>> >
>>>> > Thanks,
>>>> > Sandipan
>>>> >
>>>> > --
>>>> > Join us on Slack: https://join.slack.com/t/votca/signup
>>>> > ---
>>>> > You received this message because you are subscribed to the Google
>>>> Groups "votca" group.
>>>> > To unsubscribe from this group and stop receiving emails from it,
>>>> send an email to [email protected].
>>>> > To view this discussion on the web visit
>>>> https://groups.google.com/d/msgid/votca/f4cfe23c-e9c2-40ed-b756-d158038fbbc0n%40googlegroups.com
>>>> .
>>>>
>>>>
>>>>
>>>> --
>>>> Christoph Junghans
>>>> Web: http://www.compphys.de
>>>>
>>>> --
>>>> Join us on Slack: https://join.slack.com/t/votca/signup
>>>> ---
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>>>> .
>>>>
>>> --
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>>> <https://groups.google.com/d/msgid/votca/CAB-cU%3D6c%2Bwu192YSZ4Qg%2BQMuFy8ckQqUXsfn6Ua%3Db-Acr1UY1A%40mail.gmail.com?utm_medium=email&utm_source=footer>
>>> .
>>>
>> --
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>>
> To view this discussion on the web visit
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>> <https://groups.google.com/d/msgid/votca/CAHG27e4hJS5creT%3DPdbhNPkcPqB3dkx%3DYDXy3G-FuRNsCZ%3DCGg%40mail.gmail.com?utm_medium=email&utm_source=footer>
>> .
>>
> --
> Join us on Slack: https://join.slack.com/t/votca/signup
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> .
>
--
Christoph Junghans
Web: http://www.compphys.de
--
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