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=${prefix} votca
The error still persists:
cmake -Bbuilddir -DBUILD_CSGAPPS=ON -DBUILD_XTP=ON -DBUILD_OWN_GMX=on
-DCMAKE_INSTALL_PREFIX=${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
>>> > ---
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>>> an email to [email protected].
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>>> .
>>>
>>>
>>>
>>> --
>>> 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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>>
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