Votca install: Could NOT find MKL

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sandipan c

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Oct 15, 2020, 3:01:30 PM10/15/20
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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.

Thanks,
Sandipan

Christoph Junghans

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Oct 15, 2020, 3:12:54 PM10/15/20
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You can ignore all the MKL messages, but you will need to install a
newer version of the eigen3 package.

Christoph
>
> Thanks,
> Sandipan
>
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--
Christoph Junghans
Web: http://www.compphys.de

sandipan c

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Oct 23, 2020, 7:15:53 AM10/23/20
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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?

Thanks,
Sandipan

Christoph Junghans

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Oct 23, 2020, 7:50:14 AM10/23/20
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On Fri, Oct 23, 2020, 05:15 sandipan c <sandi.c...@gmail.com> 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 

sandipan c

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Oct 23, 2020, 8:17:34 AM10/23/20
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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

Christoph Junghans

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Oct 23, 2020, 8:57:44 AM10/23/20
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On Fri, Oct 23, 2020 at 06:17 sandipan c <sandi.c...@gmail.com> 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 

sandipan c

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Oct 23, 2020, 10:46:49 AM10/23/20
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Thank you again, Christoph.

Now when I run the following command, I don't get the gromacs related error message. However, at the end , the message says: Configuring incomplete, errors occurred!  Is it because some of the optional packages and recommended packages have not been found?

cmake -Bbuilddir -DBUILD_CSGAPPS=ON -DBUILD_XTP=ON -DBUILD_OWN_GROMACS=on -DCMAKE_INSTALL_PREFIX=${prefix} votca
-- The C compiler identification is GNU 5.4.0
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working C compiler: /usr/bin/cc - skipped
-- Detecting C compile features
-- Detecting C compile features - done
CMake Error at CMakeModules/BuildGromacs.cmake:33 (install):
  install DIRECTORY given no DESTINATION!

Call Stack (most recent call first):
  CMakeLists.txt:95 (include)



-- 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:
-- Found GMX: /usr/local/gromacs/bin/gmx  
-- Looking for C++ include algorithm
-- Looking for C++ include algorithm - found
-- Looking for C++ include iomanip
-- Looking for C++ include iomanip - found
-- Looking for C++ include numeric
-- Looking for C++ include numeric - found
-- Looking for C++ include cstdlib
-- Looking for C++ include cstdlib - found
-- Found HDF5: /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_cpp.so;/usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libsz.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libdl.so;/usr/lib/x86_64-linux-gnu/libm.so (found version "1.8.16") found components: CXX
-- Could NOT find LMP (missing: LMP_EXECUTABLE)
-- Found VOTCA_CSG:
-- Could NOT find OpenMP_C: Found unsuitable version "4.0", but required is at least "4.5" (found -fopenmp)
-- Could NOT find OpenMP_CXX: Found unsuitable version "4.0", but required is at least "4.5" (found -fopenmp)
-- Could NOT find OpenMP (missing: OpenMP_C_FOUND OpenMP_CXX_FOUND) (Required is at least version "4.5")
-- Checking for module 'libxc'
--   Found libxc, version 2.1.2
-- Found HDF5: /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_cpp.so;/usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libsz.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libdl.so;/usr/lib/x86_64-linux-gnu/libm.so (found suitable version "1.8.16", minimum required is "1.8") found components: CXX
CMake Warning at xtp/CMakeLists.txt:53 (message):
  HDF5 will be used such that it is compatible with version 1.8.


-- Found Boost: /usr/include (found suitable version "1.58.0", minimum required is "1.57.0") found components: program_options filesystem system timer chrono
-- Found Eigen3: /usr/lib/cmake/eigen3
-- Found VOTCA_TOOLS:
-- Found VOTCA_CSG:
-- Could NOT find Kokkos (missing: Kokkos_DIR)
-- Found Python: /usr/bin/python3.5 (found suitable version "3.5.2", minimum required is "3") found components: Interpreter
-- Could NOT find JUPYTER_NBCONVERT (missing: JUPYTER_EXECUTABLE) (Required is at least version "5.4.1")
statusSPHINX_VERSION:0.0
-- Could NOT find SPHINX: Found unsuitable version "0.0", but required is at least "2.1" (found SPHINX_EXECUTABLE-NOTFOUND)
-- Could NOT find Doxygen (missing: DOXYGEN_EXECUTABLE)
-- Could NOT find SPHINX (missing: SPHINX_EXECUTABLE)
-- Could NOT find CLANG_FORMAT: Found unsuitable version "0.0", but required is at least "10" (found CLANG_FORMAT_EXECUTABLE-NOTFOUND)
-- The following features have been enabled:

 * BUILD_CSGAPPS, Build extra app using csg
 * BUILD_XTP, Build xtp module
 * BUILD_OWN_GROMACS, Build an internal version of gromacs
 * BUILD_MANPAGES, Build manpages (disable for cross-compile)
 * INSTALL_RC_FILES, Install votca rc files (VOTCARC.bash etc.)

-- The following OPTIONAL packages have been found:

 * Git
   Generated version for development version
 * TXT2TAGS
   Used to build manpages
 * UnixCommands
   Used to build manpages
 * Python (required version >= 3)
   Used to build documentation files

-- The following RECOMMENDED packages have been found:

 * FFTW3
   Enables FFT functionality

-- The following REQUIRED packages have been found:

 * EXPAT
   Used for XML parsing
 * Threads
   Used for thread parallelization
 * PkgConfig
   Used to detect fftw package
   Used to detect libxc package
 * HDF5 (required version >= 1.8)
   Used to read h5md data files
   Used to read/write HDF5 data files
 * Boost (required version >= 1.57.0)
   Extended C++ libraries
 * Eigen3 (required version >= 3.3.0)
   C++ vector data structures

-- The following features have been disabled:

 * BUILD_CSG_MANUAL, Build csg-manual
 * ENABLE_TESTING, Enable unit tests
 * ENABLE_RPATH_INJECT, Inject rpath into executables
 * BUILD_OWN_LIBINT, Build an internal version of libint
 * ENABLE_REGRESSION_TESTING, Enable regression tests
 * USE_CUDA, Use CUDA for GPU acceleration

-- The following OPTIONAL packages have not been found:

 * MKL
   Enables accelerated performance with MKL
 * Kokkos (required version >= 3.0)
   Used to Ewald solver
 * JUPYTER_NBCONVERT (required version >= 5.4.1)
 * SPHINX (required version >= 2.1)
 * Doxygen
   Needed to build API documentation
 * CLANG_FORMAT (required version >= 10)

-- The following RECOMMENDED packages have not been found:

 * OpenMP (required version >= 4.5)
   Used for thread parallelization in xtp


-- 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".
------------------------------------------------------------------------------------
Should I ignore these messages or will I have to fix these errors? This installation is on a single computer and not a cluster. 
I am also attaching the CMakeOutput log, in case it is required.

Thanks,
Sandipan

CMakeOutput.log

Christoph Junghans

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Oct 23, 2020, 10:51:45 AM10/23/20
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What did you set the "prefix" variable to? Alternatively use -DCMAKE_INSTALL_PREFIX=$HOME/votca.

sandipan c

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Oct 23, 2020, 12:10:15 PM10/23/20
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I have set the prefix to the directory where I intend to install VOTCA.
prefix=/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA
This is not in the home directory.  
Could that be a problem?

Christoph Junghans

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Oct 23, 2020, 12:59:12 PM10/23/20
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On Fri, Oct 23, 2020 at 10:10 AM sandipan c <sandi.c...@gmail.com> wrote:
>
> I have set the prefix to the directory where I intend to install VOTCA.
> prefix=/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA
> This is not in the home directory.
> Could that be a problem?
Well, I am asking because the only way to get that error:
>>> CMake Error at CMakeModules/BuildGromacs.cmake:33 (install):
>>> install DIRECTORY given no DESTINATION!
Is if CMAKE_INSTALL_PREFIX is empty.

Can you try to add the path directly as part of the cmake call?

Christoph
> To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAB-cU%3D7LBtOfAjTz_%2BXqN%3D7%3DyMBm%3DoeQE5wnVHsX7S8bnpUOPw%40mail.gmail.com.

sandipan c

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Oct 24, 2020, 12:15:52 AM10/24/20
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Thank you so much, Christoph

I ran the prefix command again followed by running the previous command: cmake -Bbuilddir -DBUILD_CSGAPPS=ON -DBUILD_XTP=ON -DBUILD_OWN_GROMACS=ON -DCMAKE_INSTALL_PREFIX=${prefix} votca
Now, configuring is successful:
------------------------------------------
Configuring done
-- Generating done
-- Build files have been written to: /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir
----------------------------------------------
However, when I run the next command: cmake --build builddir --parallel 8
I am getting the following error:
In file included from /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/votca/xtp/include/votca/xtp/qmpackage.h:34:0,
                 from /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/votca/xtp/src/libxtp/aobasis.cc:27:
/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/votca/xtp/include/votca/xtp/orbreorder.h:59:13: error: array must be initialized with a brace-enclosed initializer
             };
             ^
/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/votca/xtp/include/votca/xtp/orbreorder.h:59:13: error: too many initializers for ‘std::array<long int, 25ul>’
---------------------------------------------
and at the end:
CMakeFiles/Makefile2:2573: recipe for target 'xtp/src/libxtp/CMakeFiles/votca_xtp.dir/all' failed
make[1]: *** [xtp/src/libxtp/CMakeFiles/votca_xtp.dir/all] Error 2
Makefile:148: recipe for target 'all' failed
make: *** [all] Error 2

Could you please suggest why I am getting this error message?

Thanks,
Sandipan

sandipan c

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Oct 24, 2020, 2:02:05 AM10/24/20
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I solved the above problem by adding an extra pair of curly braces in the file: orbreorder.h:59:13
Modified code segment is:
std::array<Index, 25> _votcaOrder={{
            0, //s
            0,-1,1, //p
            0,-1,1,-2,2, //d
            0,-1,1,-2,2,-3,3, //f
            0,-1,1,-2,2,-3,3,-4,4 //g
            }};
-----------------------------------------
Is this fine?

Thanks,
Sandipan

Christoph Junghans

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Oct 24, 2020, 9:51:28 AM10/24/20
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On Sat, Oct 24, 2020 at 00:02 sandipan c <sandi.c...@gmail.com> wrote:
I solved the above problem by adding an extra pair of curly braces in the file: orbreorder.h:59:13
Modified code segment is:
std::array<Index, 25> _votcaOrder={{
            0, //s
            0,-1,1, //p
            0,-1,1,-2,2, //d
            0,-1,1,-2,2,-3,3, //f
            0,-1,1,-2,2,-3,3,-4,4 //g
            }};
-----------------------------------------
Is this fine?
yeah that should be fine.

Christoph 

Christoph Junghans

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Oct 24, 2020, 10:01:17 AM10/24/20
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I made a PR for your fix: https://github.com/votca/xtp/pull/577
What version of gcc are you using? Ubuntu 16.04, correct?

Christoph

sandipan c

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Oct 24, 2020, 10:29:28 AM10/24/20
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Yes, that's correct. Ubuntu 16.04

For solving similar errors which came subsequently, I have made similar changes to the files molden.h in votca/xtp/include/votca/xtp
and orca.h and xtpdft.h in votca/xtp/src/libxtp/qmpackages.

I have run all the installation commands without error. However when I type the command csg_inverse I get the following message:
The program 'csg_inverse' is currently not installed. You can install it by typing:
sudo apt install votca-csg

Why am I getting this message. Shouldn't I be able to run csg_inverse now?

Thanks,
Sandipan

Mike Henry

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Oct 24, 2020, 10:43:25 AM10/24/20
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Use `echo $PATH` to ensure that the installation folder is in your PATH

Christoph Junghans

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Oct 24, 2020, 10:43:53 AM10/24/20
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On Sat, Oct 24, 2020 at 8:29 AM sandipan c <sandi.c...@gmail.com> wrote:
>
> Yes, that's correct. Ubuntu 16.04
>
> For solving similar errors which came subsequently, I have made similar changes to the files molden.h in votca/xtp/include/votca/xtp
> and orca.h and xtpdft.h in votca/xtp/src/libxtp/qmpackages.
>
> I have run all the installation commands without error. However when I type the command csg_inverse I get the following message:
> The program 'csg_inverse' is currently not installed. You can install it by typing:
> sudo apt install votca-csg
>
> Why am I getting this message. Shouldn't I be able to run csg_inverse now?
You will need to source the VOTCARC.bash file first.
> To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAB-cU%3D7%2BuXt2HYk1zPtQK%3DVS4ZV0PEQvy_%2Bew4d_9UK231xHiQ%40mail.gmail.com.

sandipan c

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Oct 24, 2020, 12:21:38 PM10/24/20
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Installation complete. Christoph, thanks for all the help.

I have sourced the VOTCARC.bash and can now run csg_inverse commands.

Thanks Mike. 

Christoph Junghans

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Oct 24, 2020, 12:25:27 PM10/24/20
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On Sat, Oct 24, 2020 at 10:21 AM sandipan c <sandi.c...@gmail.com> wrote:
>
> Installation complete. Christoph, thanks for all the help.
No problem, if you want to help future users, please have a look at
https://github.com/votca/xtp/pull/577/files and comment if I got all
your changes in there.

Christoph
> To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAB-cU%3D5VRjF1OmMFBHdGT%3DxN92GrjW7HhoFQZz%2B%3DeTp%3D_-GEkw%40mail.gmail.com.

sandipan c

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Oct 24, 2020, 2:47:16 PM10/24/20
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