I finally got it installed ! Next step is to add some codes and changes to the main C++ codes, mainly relative entropy. I will keep you posted if any question pops up.
Thanks again for your prompt responses. Sincerely, Hossein On Tuesday, April 2, 2019 at 3:14:22 PM UTC-5, Christoph Junghans wrote: > > I guess you don't need ctp, so add -DBUILD_CTP=OFF to your options. > You could also try to compile with mkl, with > -DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON. > > Christoph > > On Tue, Apr 2, 2019 at 2:10 PM Mohammad Motevaselian > <h.mote...@gmail.com <javascript:>> wrote: > > > > I just specified the BOOST path to the cmake. Also I thought the error > that I just posted was due to the manpages so I set it's flag off and it > seemed it was working until I get the following error: > > > > > /sw/xe/gsl/1.16-2015-04/cnl5.2_gnu4.8.2/include/gsl/gsl_blas_types.h:46:45: > error: invalid type in declaration before ';' token > > typedef enum CBLAS_DIAG CBLAS_DIAG_t; > > ^ > > > /sw/xe/gsl/1.16-2015-04/cnl5.2_gnu4.8.2/include/gsl/gsl_blas_types.h:47:15: > error: using typedef-name 'CBLAS_SIDE' after 'enum' > > typedef enum CBLAS_SIDE CBLAS_SIDE_t; > > ^ > > In file included from > /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include/mkl.h:31:0, > > from > /u/sciteam/motevase/application/install/votca/tools/include/votca/tools/eigen.h:26, > > > > from > /u/sciteam/motevase/application/install/votca/tools/include/votca/tools/vec.h:26, > > > > from > /u/sciteam/motevase/application/install/votca/ctp/include/votca/ctp/qmatom.h:26, > > > > from > /u/sciteam/motevase/application/install/votca/ctp/include/votca/ctp/orbitals.h:25, > > > > from > /u/sciteam/motevase/application/install/votca/ctp/include/votca/ctp/overlap.h:21, > > > > from > /u/sciteam/motevase/application/install/votca/ctp/src/libctp/overlap.cc:23: > > > /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include/mkl_cblas.h:46:46: > > note: 'CBLAS_SIDE' has a previous declaration here > > typedef enum {CblasLeft=141, CblasRight=142} CBLAS_SIDE; > > ^ > > In file included from > /sw/xe/gsl/1.16-2015-04/cnl5.2_gnu4.8.2/include/gsl/gsl_blas.h:29:0, > > from > /u/sciteam/motevase/application/install/votca/ctp/include/votca/ctp/eigen.h:32, > > > > from > /u/sciteam/motevase/application/install/votca/ctp/include/votca/ctp/linalg.h:33, > > > > from > /u/sciteam/motevase/application/install/votca/ctp/src/libctp/overlap.cc:24: > > > /sw/xe/gsl/1.16-2015-04/cnl5.2_gnu4.8.2/include/gsl/gsl_blas_types.h:47:45: > error: invalid type in declaration before ';' token > > typedef enum CBLAS_SIDE CBLAS_SIDE_t; > > ^ > > [ 87%] Building CXX object > ctp/src/libctp/CMakeFiles/votca_ctp.dir/segment.cc.o > > [ 87%] Building CXX object > ctp/src/libctp/CMakeFiles/votca_ctp.dir/sqlapplication.cc.o > > make[2]: *** [ctp/src/libctp/CMakeFiles/votca_ctp.dir/overlap.cc.o] > Error 1 > > make[2]: *** Waiting for unfinished jobs.... > > make[1]: *** [ctp/src/libctp/CMakeFiles/votca_ctp.dir/all] Error 2 > > make: *** [all] Error 2 > > > > There is not enough description about the error. Any idea as what I can > do to fix this? Below is my cmake command: > > > > cmake -DBUILD_CSGAPPS=ON -DBUILD_CTP=ON -DBUILD_XTP=OFF > -DBUILD_MANPAGES=OFF -DEIGEN3_INCLUDE_DIR=${path_eigen3} > -DFFTW3_INCLUDE_DIR=$FFTW_INC -DFFTW3_LIBRARY=$FFTW_DIR/libfftw3f.so > -DBOOST_ROOT=$BOOST_ROOT > -DGROMACS_LIBRARY=/u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so > > -DGROMACS_INCLUDE_DIR=/u/sciteam/motevase/application/gromacs-2019.1/include/ > -DCMAKE_INSTALL_PREFIX=${prefix} .. > > > > By the way, this the output of ldd: > > linux-vdso.so.1 => (0x00002aaaaaaab000) > > libdl.so.2 => /lib64/libdl.so.2 (0x00002aaaac226000) > > librt.so.1 => /lib64/librt.so.1 (0x00002aaaac42a000) > > librca.so.0 => > /opt/cray/rca/1.0.0-2.0502.60530.1.63.gem/lib64/librca.so.0 > (0x00002aaaac634000) > > libz.so.1 => /lib64/libz.so.1 (0x00002aaaac838000) > > libfftw3f_mpi.so.mpi31.3 => /opt/cray/fftw/ > 3.3.4.10/interlagos/lib/libfftw3f_mpi.so.mpi31.3 (0x00002aaaaca4e000) > > libfftw3f_threads.so.mpi31.3 => /opt/cray/fftw/ > 3.3.4.10/interlagos/lib/libfftw3f_threads.so.mpi31.3 (0x00002aaaacc65000) > > libfftw3f.so.mpi31.3 => /opt/cray/fftw/ > 3.3.4.10/interlagos/lib/libfftw3f.so.mpi31.3 (0x00002aaaace6b000) > > libfftw3_mpi.so.mpi31.3 => /opt/cray/fftw/ > 3.3.4.10/interlagos/lib/libfftw3_mpi.so.mpi31.3 (0x00002aaaad28f000) > > libfftw3_threads.so.mpi31.3 => /opt/cray/fftw/ > 3.3.4.10/interlagos/lib/libfftw3_threads.so.mpi31.3 (0x00002aaaad4a6000) > > libfftw3.so.mpi31.3 => /opt/cray/fftw/ > 3.3.4.10/interlagos/lib/libfftw3.so.mpi31.3 (0x00002aaaad6ac000) > > libmpich_gnu_49.so.3 => > /opt/cray/mpt/7.5.0/gni/mpich-gnu/4.9/lib/libmpich_gnu_49.so.3 > (0x00002aaaadaa9000) > > libm.so.6 => /lib64/libm.so.6 (0x00002aaaae03d000) > > libpthread.so.0 => /lib64/libpthread.so.0 (0x00002aaaae2b6000) > > libstdc++.so.6 => /opt/gcc/4.9.3/snos/lib64/libstdc++.so.6 > (0x00002aaaae4d3000) > > libgomp.so.1 => /opt/gcc/4.9.3/snos/lib64/libgomp.so.1 > (0x00002aaaae7e4000) > > libgcc_s.so.1 => /opt/gcc/4.9.3/snos/lib64/libgcc_s.so.1 > (0x00002aaaae9fb000) > > libc.so.6 => /lib64/libc.so.6 (0x00002aaaaec12000) > > /lib64/ld-linux-x86-64.so.2 (0x0000555555554000) > > libxpmem.so.0 => /opt/cray/xpmem/default/lib64/libxpmem.so.0 > (0x00002aaaaef8f000) > > libugni.so.0 => /opt/cray/ugni/default/lib64/libugni.so.0 > (0x00002aaaaf192000) > > libudreg.so.0 => /opt/cray/udreg/default/lib64/libudreg.so.0 > (0x00002aaaaf3e8000) > > libpmi.so.0 => /opt/cray/lib64/libpmi.so.0 (0x00002aaaaf5f1000) > > > > Regards, > > Hossein > > > > On Tuesday, April 2, 2019 at 2:56:50 PM UTC-5, Christoph Junghans wrote: > >> > >> On Tue, Apr 2, 2019 at 1:48 PM Mohammad Motevaselian > >> <h.mote...@gmail.com> wrote: > >> > > >> > 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). > >> Sorry, can you give some details on how exactly you fixed it? Which > >> cmake option did you use? > >> > >> > But I am getting the following error while doing "make -j 32": > >> libacml.so is the AMD math library, I am not sure why this gets > >> pulled. My guess is libgromacs needs it, can you do a > >> $ ldd /path/to/libgromacs.so > >> to see if libacml show up. > >> > >> A fix could be to find libacml.so and at its path to LD_LIBRARY_PATH. > >> > >> Christoph > >> > > >> > [ 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 > >> >>> <h.mote...@gmail.com> 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 > >> >>> >> <h.mote...@gmail.com> 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 < > h.mote...@gmail.com> 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 vo...@googlegroups.com. > >> >>> >> >>> To post to this group, send email to vo...@googlegroups.com. > > >> >>> >> >>> 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 vo...@googlegroups.com. > >> >>> >> > To post to this group, send email to vo...@googlegroups.com. > >> >>> >> > 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 vo...@googlegroups.com. > >> >>> > To post to this group, send email to vo...@googlegroups.com. > >> >>> > 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 vo...@googlegroups.com. > >> > To post to this group, send email to vo...@googlegroups.com. > >> > 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 vo...@googlegroups.com <javascript:>. > > To post to this group, send email to vo...@googlegroups.com > <javascript:>. > > 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 votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.