Hi Christoph Exactly is 1.7.6 build.sh version.
#version 1.7.6 -- 14.10.11 do clean by default again On Wed, Nov 2, 2011 at 11:08 PM, Christoph Junghans <[email protected]> wrote: > Hi Marc, > > Are you using the latest version of build.sh? (currently 1.7.6) > > Cheers, > > Christoph > > Am 1. November 2011 15:16 schrieb Marc Segovia <[email protected]>: >> Hi Christoph >> >> Thank you by your answer, I left this behind for a bit, hoping some >> inspiration. >> about your questions , please see below, one attched file , >> GROMACS_LIBRARY output as well as gmx_version. >> seems to be a problem between gromacs dowloaded version and gromacs >> version used by votca. >> Best Regards >> Marc > > >> >> >> On Tue, Nov 1, 2011 at 5:45 PM, Christoph Junghans <[email protected]> >> wrote: >>> Am 21. Oktober 2011 14:27 schrieb Marc Segovia <[email protected]>: >>>> Hi all >>>> >>>> Executing the following command to install Votca >>>> sudo ./build.sh -DEXTERNAL_BOOST=OFF -DWITH_SQLITE3=OFF >>>> -DTXT2TAGS_EXECUTABLE="" gromacs tools csg >>>> >>>> installation is pretty perfect , but a problem with gromacs arise when >>>> try to use csg_map. >>>> seems that download and installation from gromacs site brings 4.5.5 >>>> version and votca is compiled to 4.5.3. >>>> As this way to install gromacs is easy and soft than usual, someone >>>> could give a tip how to compile 4.5.3 through votca ? >>>> I source .bash files as usual. >>>> >>>> Best regards >>>> Marc >>> >>> Can you post the output of: >>> $ grep ^GROMACS csg/CMakeCache.txt (attached ) >>> and check whether GROMACS_LIBRARY is right? >> >> votca/src/csg/CMakeModules/FindGROMACS.cmake: string(REGEX REPLACE >> "^lib(.*)" "\\1" GROMACS_LIBRARY_NAME "${GROMACS_PKG}") >> votca/src/csg/CMakeModules/FindGROMACS.cmake:find_library(GROMACS_LIBRARY >> NAMES ${GROMACS_LIBRARY_NAME} HINTS ${PC_GROMACS_LIBRARY_DIRS} ) >> votca/src/csg/CMakeModules/FindGROMACS.cmake:if (GROMACS_LIBRARY) >> votca/src/csg/CMakeModules/FindGROMACS.cmake: if("${GROMACS_LIBRARY}" >> MATCHES "lib(gmx|gromacs)[^;]*\\.a") >> votca/src/csg/CMakeModules/FindGROMACS.cmake: list(REMOVE_ITEM >> PC_GROMACS_LIBRARIES ${GROMACS_LIBRARY_NAME}) >> votca/src/csg/CMakeModules/FindGROMACS.cmake: >> find_library(GROMACS_${LIB} NAMES ${LIB} HINTS >> ${PC_GROMACS_LIBRARY_DIRS} ) >> votca/src/csg/CMakeModules/FindGROMACS.cmake: >> endif("${GROMACS_LIBRARY}" MATCHES "lib(gmx|gromacs)[^;]*\\.a") >> votca/src/csg/CMakeModules/FindGROMACS.cmake: >> check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" >> GromacsVersion "" FOUND_GROMACS_VERSION) >> votca/src/csg/CMakeModules/FindGROMACS.cmake: message(FATAL_ERROR >> "Could not find GromacsVersion in >> ${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}, take look at the error >> message in ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeError.log >> to find out what was going wrong. If you don't have pkg-config >> installed you will most likely have to set GROMACS_LIBRARY and >> GROMACS_DEP_LIBRARY by hand which sets the gromacs lib and it's >> depencies (i.e. -DGROMACS_LIBRARY='/path/to/libgmx.so' >> -DGROMACS_DEP_LIBRARIES='/path/to/libblas.so;/path/to/libm.so') !") >> votca/src/csg/CMakeModules/FindGROMACS.cmake: >> check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" >> init_mtop "" FOUND_GROMACS_INIT_MTOP) >> votca/src/csg/CMakeModules/FindGROMACS.cmake: >> check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" >> output_env_init "" FOUND_GROMACS_OUTPUT_ENV_INIT) >> votca/src/csg/CMakeModules/FindGROMACS.cmake: >> check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" >> init_domdec_vsites "" FOUND_GROMACS_INIT_DOMDEC_VSITES) >> votca/src/csg/CMakeModules/FindGROMACS.cmake:else(GROMACS_LIBRARY) >> votca/src/csg/CMakeModules/FindGROMACS.cmake:endif (GROMACS_LIBRARY) >> votca/src/csg/CMakeModules/FindGROMACS.cmake:set(GROMACS_LIBRARIES >> "${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" ) >> votca/src/csg/CMakeModules/FindGROMACS.cmake:find_package_handle_standard_args(GROMACS >> DEFAULT_MSG GROMACS_LIBRARY GROMACS_INCLUDE_DIR) >> votca/src/csg/CMakeModules/FindGROMACS.cmake:mark_as_advanced(GROMACS_INCLUDE_DIR >> GROMACS_LIBRARY GROMACS_DEFINITIONS GROMACS_PKG GROMACS_VERSION >> GROMACS_DEP_LIBRARIES) >> votca/src/csg/CMakeCache.txt:GROMACS_LIBRARY:FILEPATH=/usr/lib/libgmx.so >> votca/src/csg/CMakeCache.txt://ADVANCED property for variable: >> GROMACS_LIBRARY >> votca/src/csg/CMakeCache.txt:GROMACS_LIBRARY-ADVANCED:INTERNAL=1 >> votca/src/csg/CMakeCache.txt:PC_GROMACS_LIBRARY_DIRS:INTERNAL= >> >> >> >> >> >>> >>> Can you also post the contain of gmx_libs_version.h >>> $ cat src/libcsg/gmx_libs_version.h >> >> static const std::string gmx_version = "VERSION 4.5.3 (single precision)"; >> >> >> >> >> >>> >>> Cheers, >>> >>> Christoph >>> >>>> >>>> csg_map --top topol.tpr --trj confout.gro --cg hexane.xml --out >>>> conf_cg.gro >>>> WARNING: VOTCA was compiled using a different Gromacs library version >>>> compiled: VERSION 4.5.3 (single precision) >>>> loaded:VERSION 4.5.5 (single precision) >>>> Try to source another GMXRC or be prepared for unexpectred behaviour. >>>> Reading file topol.tpr, VERSION 4.5.5 (single precision) >>>> I have 20000 beads in 1000 molecules >>>> I have 3000 beads in 1000 molecules for the coarsegraining >>>> WARNING: VOTCA was compiled using a different Gromacs library version >>>> compiled: VERSION 4.5.3 (single precision) >>>> loaded:VERSION 4.5.5 (single precision) >>>> Try to source another GMXRC or be prepared for unexpectred behaviour. >>>> >>>> ------------------------------------------------------- >>>> Program VOTCA, VERSION 4.5.5 >>>> Source code file: /home/marc/votca/src/gromacs/src/gmxlib/futil.c, line: >>>> 491 >>>> >>>> File input/output error: >>>> confout.gro >>>> For more information and tips for troubleshooting, please check the GROMACS >>>> website at http://www.gromacs.org/Documentation/Errors >>>> >>>> -- >>>> You received this message because you are subscribed to the Google Groups >>>> "votca" group. >>>> To post to this group, send email to [email protected]. >>>> To unsubscribe from this group, send email to >>>> [email protected]. >>>> For more options, visit this group at >>>> http://groups.google.com/group/votca?hl=en. >>>> >>>> >>> >>> >>> >>> -- >>> Christoph Junghans >>> Votca Core Developer >>> >>> Web: http://www.votca.org >>> >>> -- >>> You received this message because you are subscribed to the Google Groups >>> "votca" group. >>> To post to this group, send email to [email protected]. >>> To unsubscribe from this group, send email to >>> [email protected]. >>> For more options, visit this group at >>> http://groups.google.com/group/votca?hl=en. >>> >>> >> >> -- >> You received this message because you are subscribed to the Google Groups >> "votca" group. >> To post to this group, send email to [email protected]. >> To unsubscribe from this group, send email to >> [email protected]. >> For more options, visit this group at >> http://groups.google.com/group/votca?hl=en. >> >> > > > > -- > Christoph Junghans > Votca Core Developer > > Web: http://www.votca.org > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To post to this group, send email to [email protected]. > To unsubscribe from this group, send email to > [email protected]. > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. > > -- You received this message because you are subscribed to the Google Groups "votca" group. 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