Dear Christoph, Update on installing VOTCA master branch on Blue Waters cluster:
So I have manged to make the cmake working and figured out the BOOST library error from "make -j 32" by manually specifying it to the cmake command ( which is strange because cmake automatically was able to find the Boost Package). But I am getting the following error while doing "make -j 32": [ 37%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/version.cc.o [ 38%] Linking CXX shared library libvotca_moo.so [ 38%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/potentialfunctions/potentialfunction.cc.o [ 39%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/potentialfunctions/potentialfunctioncbspl.cc.o [ 39%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/potentialfunctions/potentialfunctionlj126.cc.o [ 39%] Built target votca_property [ 39%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/potentialfunctions/potentialfunctionljg.cc.o [ 39%] Built target votca_moo [ 40%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/gmxtopologyreader.cc.o [ 40%] Linking CXX shared library libvotca_kmc.so [ 40%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/gmxtrajectoryreader.cc.o [ 41%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/gmxtrajectorywriter.cc.o Scanning dependencies of target votca_property_manpage [ 41%] Building votca_property manpage ./votca_property: error while loading shared libraries: libacml.so: cannot open shared object file: No such file or directory make[2]: *** [tools/src/tools/votca_property.man] Error 127 make[2]: *** Deleting file `tools/src/tools/votca_property.man' make[1]: *** [tools/src/tools/CMakeFiles/votca_property_manpage.dir/all] Error 2 make[1]: *** Waiting for unfinished jobs.... [ 41%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/dlpolytopologyreader.cc.o [ 41%] Built target votca_kmc [ 41%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/dlpolytrajectoryreader.cc.o [ 42%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/dlpolytrajectorywriter.cc.o [ 42%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/groreader.cc.o [ 43%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/growriter.cc.o [ 43%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/lammpsdatareader.cc.o [ 43%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/lammpsdumpreader.cc.o [ 44%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/lammpsdumpwriter.cc.o [ 44%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/pdbreader.cc.o [ 45%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/pdbwriter.cc.o [ 45%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/xmltopologyreader.cc.o [ 46%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/xyzreader.cc.o [ 46%] Building CXX object csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/xyzwriter.cc.o [ 46%] Linking CXX shared library libvotca_csg.so [ 46%] Built target votca_csg make: *** [all] Error 2 I have no idea how to fix this. I would really appreciate any help on this. Sincerely, Hossein On Sunday, March 31, 2019 at 6:50:11 PM UTC-5, Mohammad Motevaselian wrote: > > By looking at the output of the cmake process, the Boost libraries were > found. Only during the make command the error appears. > I will try to do cmake again by manually specifying the boost_root and see > if it works. Also I did do make VERBOSE=1, here is the output: > > /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake > -H/u/sciteam/motevase/application/install/votca > -B/u/sciteam/motevase/application/install/votca/build --check-build-system > CMakeFiles/Makefile.cmake 0 > /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake -E > cmake_progress_start > /u/sciteam/motevase/application/install/votca/build/CMakeFiles > /u/sciteam/motevase/application/install/votca/build/CMakeFiles/progress.marks > make -f CMakeFiles/Makefile2 all > make[1]: Entering directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build' > make -f ctp/src/libkmc/CMakeFiles/gitversion-kmc.dir/build.make > ctp/src/libkmc/CMakeFiles/gitversion-kmc.dir/depend > make[2]: Entering directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build' > cd /u/sciteam/motevase/application/install/votca/build && > /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake -E cmake_depends "Unix > Makefiles" /u/sciteam/motevase/application/install/votca > /u/sciteam/motevase/application/install/votca/ctp/src/libkmc > /u/sciteam/motevase/application/install/votca/build > /u/sciteam/motevase/application/install/votca/build/ctp/src/libkmc > /u/sciteam/motevase/application/install/votca/build/ctp/src/libkmc/CMakeFiles/gitversion-kmc.dir/DependInfo.cmake > > --color= > make[2]: Leaving directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build' > make -f ctp/src/libkmc/CMakeFiles/gitversion-kmc.dir/build.make > ctp/src/libkmc/CMakeFiles/gitversion-kmc.dir/build > make[2]: Entering directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build' > cd /u/sciteam/motevase/application/install/votca/build/ctp/src/libkmc && > /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake > -DTOP_SOURCE_DIR="/u/sciteam/motevase/application/install/votca" > -DGIT_EXECUTABLE="/sw/EasyBuild/software/git/2.17.0/bin/git" -P > /u/sciteam/motevase/application/install/votca/ctp/CMakeModules/gitversion.cmake > Current git revision is b2da0c7 > make[2]: Leaving directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build' > [ 0%] Built target gitversion-kmc > make -f tools/src/libtools/CMakeFiles/gitversion.dir/build.make > tools/src/libtools/CMakeFiles/gitversion.dir/depend > make[2]: Entering directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build' > cd /u/sciteam/motevase/application/install/votca/build && > /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake -E cmake_depends "Unix > Makefiles" /u/sciteam/motevase/application/install/votca > /u/sciteam/motevase/application/install/votca/tools/src/libtools > /u/sciteam/motevase/application/install/votca/build > /u/sciteam/motevase/application/install/votca/build/tools/src/libtools > /u/sciteam/motevase/application/install/votca/build/tools/src/libtools/CMakeFiles/gitversion.dir/DependInfo.cmake > > --color= > make[2]: Leaving directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build' > make -f tools/src/libtools/CMakeFiles/gitversion.dir/build.make > tools/src/libtools/CMakeFiles/gitversion.dir/build > make[2]: Entering directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build' > cd /u/sciteam/motevase/application/install/votca/build/tools/src/libtools > && /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake > -DTOP_SOURCE_DIR="/u/sciteam/motevase/application/install/votca" > -DGIT_EXECUTABLE="/sw/EasyBuild/software/git/2.17.0/bin/git" > -DMERCURIAL_EXECUTABLE="" -P > /u/sciteam/motevase/application/install/votca/tools/CMakeModules/gitversion.cmake > Current git revision is b2da0c7 > make[2]: Leaving directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build' > [ 0%] Built target gitversion > make -f tools/src/libtools/CMakeFiles/votca_tools.dir/build.make > tools/src/libtools/CMakeFiles/votca_tools.dir/depend > make[2]: Entering directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build' > cd /u/sciteam/motevase/application/install/votca/build && > /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake -E cmake_depends "Unix > Makefiles" /u/sciteam/motevase/application/install/votca > /u/sciteam/motevase/application/install/votca/tools/src/libtools > /u/sciteam/motevase/application/install/votca/build > /u/sciteam/motevase/application/install/votca/build/tools/src/libtools > /u/sciteam/motevase/application/install/votca/build/tools/src/libtools/CMakeFiles/votca_tools.dir/DependInfo.cmake > > --color= > make[2]: Leaving directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build' > make -f tools/src/libtools/CMakeFiles/votca_tools.dir/build.make > tools/src/libtools/CMakeFiles/votca_tools.dir/build > make[2]: Entering directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build' > [ 1%] Linking CXX shared library libvotca_tools.so > cd /u/sciteam/motevase/application/install/votca/build/tools/src/libtools > && /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake -E > cmake_link_script CMakeFiles/votca_tools.dir/link.txt --verbose=1 > /opt/cray/craype/2.5.8/bin/CC -O3 -DNDEBUG -shared > -Wl,-soname,libvotca_tools.so.6 -o libvotca_tools.so.6 > CMakeFiles/votca_tools.dir/akimaspline.cc.o > CMakeFiles/votca_tools.dir/application.cc.o > CMakeFiles/votca_tools.dir/colors.cc.o > CMakeFiles/votca_tools.dir/correlate.cc.o > CMakeFiles/votca_tools.dir/crosscorrelate.cc.o > CMakeFiles/votca_tools.dir/cubicspline.cc.o > CMakeFiles/votca_tools.dir/datacollection.cc.o > CMakeFiles/votca_tools.dir/edge.cc.o > CMakeFiles/votca_tools.dir/edgecontainer.cc.o > CMakeFiles/votca_tools.dir/elements.cc.o > CMakeFiles/votca_tools.dir/globals.cc.o > CMakeFiles/votca_tools.dir/graph.cc.o > CMakeFiles/votca_tools.dir/graph_bf_visitor.cc.o > CMakeFiles/votca_tools.dir/graph_df_visitor.cc.o > CMakeFiles/votca_tools.dir/graphalgorithm.cc.o > CMakeFiles/votca_tools.dir/graphdistvisitor.cc.o > CMakeFiles/votca_tools.dir/graphnode.cc.o > CMakeFiles/votca_tools.dir/graphvisitor.cc.o > CMakeFiles/votca_tools.dir/histogram.cc.o > CMakeFiles/votca_tools.dir/histogramnew.cc.o > CMakeFiles/votca_tools.dir/linalg.cc.o > CMakeFiles/votca_tools.dir/linspline.cc.o > CMakeFiles/votca_tools.dir/matrix.cc.o > CMakeFiles/votca_tools.dir/mutex.cc.o > CMakeFiles/votca_tools.dir/parcer.cc.o > CMakeFiles/votca_tools.dir/parsexml.cc.o > CMakeFiles/votca_tools.dir/property.cc.o > CMakeFiles/votca_tools.dir/propertyiomanipulator.cc.o > CMakeFiles/votca_tools.dir/random2.cc.o > CMakeFiles/votca_tools.dir/rangeparser.cc.o > CMakeFiles/votca_tools.dir/reducededge.cc.o > CMakeFiles/votca_tools.dir/reducedgraph.cc.o > CMakeFiles/votca_tools.dir/spline.cc.o > CMakeFiles/votca_tools.dir/table.cc.o > CMakeFiles/votca_tools.dir/thread.cc.o > CMakeFiles/votca_tools.dir/tokenizer.cc.o > CMakeFiles/votca_tools.dir/version.cc.o > CMakeFiles/votca_tools.dir/database.cc.o > CMakeFiles/votca_tools.dir/statement.cc.o -lboost_program_options > -lboost_filesystem -lboost_system -lmkl_rt > /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 > > -lsqlite3 -lfftw3f -lexpat -lm > /usr/bin/ld: cannot find -lboost_program_options > /usr/bin/ld: cannot find -lboost_filesystem > /usr/bin/ld: cannot find -lboost_system > /usr/bin/ld: cannot find -lmkl_rt > /usr/bin/sha1sum: libvotca_tools.so.6: No such file or directory > collect2: error: ld returned 1 exit status > make[2]: *** [tools/src/libtools/libvotca_tools.so.6] Error 1 > make[2]: Leaving directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build' > make[1]: *** [tools/src/libtools/CMakeFiles/votca_tools.dir/all] Error 2 > make[1]: Leaving directory > `/mnt/a/u/sciteam/motevase/application/install/votca/build' > make: *** [all] Error 2 > > Regards, > Hossein > > > On Sunday, March 31, 2019 at 5:59:04 PM UTC-5, Christoph Junghans wrote: >> >> On Sun, Mar 31, 2019 at 4:30 PM Mohammad Motevaselian >> <[email protected]> wrote: >> > >> > So with >> -DGROMACS_INCLUDE_DIR=/u/sciteam/motevase/application/gromacs-2019.1/include/ >> >> cmake is able to find the gromacs version, so that is good. >> > But it gives error for not finding LIB_XTP and the XTP related stuff. I >> turned the flag off by using -DBUILD_XTP=OFF and the configuration is done. >> But when I do make -j 12, the following error pops up: >> > [ 0%] Built target gitversion >> > [ 0%] Built target gitversion-kmc >> > [ 0%] Built target gitversion-moo >> > [ 0%] Built target gitversion-ctp >> > [ 0%] Built target gitversion-csg >> > [ 0%] Built target csg_inverse_build >> > [ 1%] Built target votca_compare_build >> > [ 1%] Built target votca_tools_manpages >> > [ 1%] Built target csg_call_build >> > Current git revision is b2da0c7 >> > Current git revision is b2da0c7 >> > [ 1%] Built target ctp_update >> > [ 1%] Built target ctp_testsuite >> > [ 2%] Linking CXX shared library libvotca_tools.so >> > /usr/bin/ld: cannot find -lboost_program_options >> > /usr/bin/ld: cannot find -lboost_filesystem >> > /usr/bin/ld: cannot find -lboost_system >> > /usr/bin/ld: cannot find -lmkl_rt >> > /usr/bin/sha1sum: libvotca_tools.so.6: No such file or directory >> > collect2: error: ld returned 1 exit status >> > make[2]: *** [tools/src/libtools/libvotca_tools.so.6] Error 1 >> > make[1]: *** [tools/src/libtools/CMakeFiles/votca_tools.dir/all] Error >> 2 >> > make: *** [all] Error 2 >> > >> > I have already specified an installation path for CMAKE via ${prefix} >> variable. Is it trying to install VOTCA in /usr/bin ? >> This has nothing to do with the prefix, that is only used during "make >> install". >> >> For relevant error is: >> > /usr/bin/ld: cannot find -lboost_program_options >> > /usr/bin/ld: cannot find -lboost_filesystem >> > /usr/bin/ld: cannot find -lboost_system >> > /usr/bin/ld: cannot find -lmkl_rt >> which means the linker (/usr/bin/ld) was not able to find your boost >> libraries. >> >> You can run "make VERBOSE=1" to see what command actually triggers the >> issue. >> >> Christoph >> >> > >> > Regards, >> > Hossein >> > >> > >> > >> > On Sunday, March 31, 2019 at 5:07:02 PM UTC-5, Christoph Junghans >> wrote: >> >> >> >> 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. >> >> >> >> -- >> 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.
