I looked at the original error message again Could NOT find GROMACS: Found unsuitable version "0", but required is at least "20160000" (found /u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so)
It seems the gromacs version could not be detected correctly? Can you try -DGROMACS_INCLUDE_DIR=/u/sciteam/motevase/application/gromacs-2019.1/include (with the /gromacs at the end)? Christoph On Sun, Mar 31, 2019 at 3:21 PM Mohammad Motevaselian <[email protected]> wrote: > > Thank for your prompt response. When I looked at the Blue Water's compiling > page (https://bluewaters.ncsa.illinois.edu/compiling), they > mentioned " ... do NOT use mpicc (for instance) to compile MPI codes, the cc > or CC wrapper already contains the proper compiler and library invocations." > That's why I have the follwoing in my installation script: > export CC=cc > export CXX=CC > > I have also looked at the CMakeError.log, but I can't figured out what's the > problem. Below is the CMakeError.log content. > Any ideas how to fix the error? > > Performing C SOURCE FILE Test HAVE_AIX failed with the following output: > Change Dir: > /u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp > > Run Build Command:"/usr/bin/gmake" "cmTC_f612b/fast" > /usr/bin/gmake -f CMakeFiles/cmTC_f612b.dir/build.make > CMakeFiles/cmTC_f612b.dir/build > gmake[1]: Entering directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp' > Building C object CMakeFiles/cmTC_f612b.dir/src.c.o > /opt/cray/craype/2.5.8/bin/cc -DHAVE_AIX -o > CMakeFiles/cmTC_f612b.dir/src.c.o -c > /u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp/src.c > /u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp/src.c: > In function 'main': > /u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp/src.c:3:8: > error: #error > #error > ^ > gmake[1]: *** [CMakeFiles/cmTC_f612b.dir/src.c.o] Error 1 > gmake[1]: Leaving directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp' > gmake: *** [cmTC_f612b/fast] Error 2 > > Source file was: > int main(void) { > #ifndef _AIX > #error > #endif > return 0; > } > Determining if the function gmx_is_double_precision exists in the > /u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so failed > with the following output: > Change Dir: > /u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp > > Run Build Command:"/usr/bin/gmake" "cmTC_7fa2f/fast" > /usr/bin/gmake -f CMakeFiles/cmTC_7fa2f.dir/build.make > CMakeFiles/cmTC_7fa2f.dir/build > gmake[1]: Entering directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp' > Building CXX object CMakeFiles/cmTC_7fa2f.dir/CheckFunctionExists.cpp.o > /opt/cray/craype/2.5.8/bin/CC > -DCHECK_FUNCTION_EXISTS=gmx_is_double_precision -o > CMakeFiles/cmTC_7fa2f.dir/CheckFunctionExists.cpp.o -c > /u/sciteam/motevase/application/install/votca/csg/CMakeModules/CheckFunctionExists.cpp > Linking CXX executable cmTC_7fa2f > /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake -E cmake_link_script > CMakeFiles/cmTC_7fa2f.dir/link.txt --verbose=1 > /opt/cray/craype/2.5.8/bin/CC > -DCHECK_FUNCTION_EXISTS=gmx_is_double_precision -dynamic > CMakeFiles/cmTC_7fa2f.dir/CheckFunctionExists.cpp.o -o cmTC_7fa2f > -Wl,-rpath,/u/sciteam/motevase/application/gromacs-2019.1/lib64 > /u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so > CMakeFiles/cmTC_7fa2f.dir/CheckFunctionExists.cpp.o: In function `main': > CheckFunctionExists.cpp:(.text+0x10): undefined reference to > `gmx_is_double_precision()' > /usr/bin/ld: link errors found, deleting executable `cmTC_7fa2f' > /usr/bin/sha1sum: cmTC_7fa2f: No such file or directory > collect2: error: ld returned 1 exit status > gmake[1]: *** [cmTC_7fa2f] Error 1 > gmake[1]: Leaving directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp' > gmake: *** [cmTC_7fa2f/fast] Error 2 > > Thanks again. > Hossein > > > On Sunday, March 31, 2019 at 4:06:09 PM UTC-5, Christoph Junghans wrote: >> >> >> >> On Sun, Mar 31, 2019 at 14:57 Mohammad Motevaselian <[email protected]> >> wrote: >>> >>> Hi, >>> >>> I am trying to install VOTCA software on Blue waters cluster. Below is my >>> installation script: >>> >>> module swap PrgEnv-cray PrgEnv-gnu >>> module add cmake/3.9.4 >>> module add fftw >>> module add boost/1.63.0 >>> module add intel/18.0.3.222 >>> module add cblas >>> export CRAYPE_LINK_TYPE=dynamic >>> export CRAY_ADD_RPATH=yes >>> export CC=cc >>> export CXX=CC >>> export FC=ftn >>> >>> prefix=/u/sciteam/motevase/application/install/votca-master/ >>> version=master >>> git clone -b ${version} --recursive https://github.com/votca/votca.git >>> cd votca >>> mkdir build >>> cd build >>> path_eigen3=/u/sciteam/motevase/application/eigen3.3.7/include/eigen3 >>> cmake -DBUILD_CSGAPPS=ON -DBUILD_CTP=ON -DBUILD_XTP=ON >>> -DEIGEN3_INCLUDE_DIR=${path_eigen3} -DFFTW3_INCLUDE_DIR=$FFTW_INC >>> -DFFTW3_LIBRARY=$FFTW_DIR/libfftw3f.so >>> -DGROMACS_LIBRARY=/u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so >>> >>> -DGROMACS_INCLUDE_DIR=/u/sciteam/motevase/application/gromacs-2019.1/include/gromacs >>> -DCMAKE_INSTALL_PREFIX=${prefix} .. >>> >>> >>> But I am getting the following error: >>> >>> Fault line: DOTFILE_DIRS = >>> Call Stack (most recent call first): >>> tools/share/doc/CMakeLists.txt:1 (find_package) >>> This warning is for project developers. Use -Wno-dev to suppress it. >>> >>> -- Could NOT find TXT2TAGS (missing: TXT2TAGS_EXECUTABLE) >>> txt2tags not found, help cmake to find it by setting TXT2TAGS_EXECUTABLE >>> -- Boost version: 1.63.0 >>> -- Found the following Boost libraries: >>> -- program_options >>> -- filesystem >>> -- system >>> -- Checking for module 'libvotca_tools' >>> -- Package 'fftw3', required by 'libvotca_tools', not found >>> -- Intel(R) MKL was found: >>> MKL_INCLUDE_DIRS: >>> /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include >>> MKL_LIBRARY_DIRS: >>> /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64;/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64 >>> MKL_LIBRARIES: >>> /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64/libmkl_rt.so;/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/libiomp5.so;/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/libimf.so >>> -- Checking for module 'sqlite3' >>> -- Found sqlite3, version 3.7.6.3 >>> -- Checking for module 'libgromacs_d' >>> -- No package 'libgromacs_d' found >>> -- Checking for module 'libgromacs' >>> -- No package 'libgromacs' found >>> CMake Error at >>> /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/share/cmake-3.9/Modules/FindPackageHandleStandardArgs.cmake:137 >>> (message): >>> Could NOT find GROMACS: Found unsuitable version "0", but required is at >>> least "20160000" (found >>> /u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so) >>> Call Stack (most recent call first): >>> >>> /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/share/cmake-3.9/Modules/FindPackageHandleStandardArgs.cmake:375 >>> (_FPHSA_FAILURE_MESSAGE) >>> csg/CMakeModules/FindGROMACS.cmake:76 (find_package_handle_standard_args) >>> csg/CMakeLists.txt:85 (find_package) >>> >>> >>> -- Configuring incomplete, errors occurred! >>> See also >>> "/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeOutput.log". >>> See also >>> "/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeError.log". >>> >>> It seems the error is due to the version of gromacs, but I am using Gromacs >>> 2019.1. >>> I would appreciate you help on this. >> >> >> >> You should have a look at your CMakeError.log, but my guess is that if you >> want to use an mpi-enable libgromacs you need to use an mpi compiler. >> >> I would recommend using a serial libgromacs. >> >> Christoph >>> >>> >>> Sincerely, >>> Hossein >>> >>> -- >>> 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 post to this group, send email to [email protected]. >>> Visit this group at https://groups.google.com/group/votca. >>> For more options, visit https://groups.google.com/d/optout. >> >> -- >> Christoph Junghans >> Web: http://www.compphys.de > > -- > 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 post to this group, send email to [email protected]. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- 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 post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
