Hi Valentina Thanks by your reply, I try your suggestion, but the problem persist.IMHO is about that when build.sh takes gromacs from his site, is 4.5.5, and the actual version of votca is compiled with 4.5.3. One way to turn around is compile gromacs 4.5.3, but as installation with build.sh is pretty friendly I guess can be solved in other way. Nice weekend Marc
marc@marc ~/votca/src $ sudo ./build.sh -DEXTERNAL_BOOST=OFF -DWITH_SQLITE3=OFF -DTXT2TAGS_EXECUTABLE="" -DGMX_INCLUDE_DIR=/usr/local/gromacs-4.5.3/include -DGMX_LIBRARY=/usr/local/gromacs-4.5.3/lib gromacs tools csg This is VOTCA build.sh, version 1.7.6 Install prefix is '/home/marc/votca' Using 5 jobs for make Working on gromacs Download tarball gromacs-4.5.5.tar.gz from ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5.5.tar.gz --2011-10-22 19:55:43-- ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5.5.tar.gz => `gromacs-4.5.5.tar.gz' On Fri, Oct 21, 2011 at 6:44 PM, Valentina <[email protected]> wrote: > Hi Marc, > > Make sure all of paths are to correct places (ie 4.5.3) when > compiling. You may need to specify this paths in ./build.sh > -DGMX_INCLUDE_DIR=/usr/local/gromacs-4.5.3/include > -DGMX_LIBRARY=/usr/local/gromacs-4.5.3/lib > > also mb make sure it's consistent here too: export PKG_CONFIG_PATH=/ > usr/local/gromacs-4.5.3/lib/pkgconfig > > Hope it works:) > V > > On Oct 21, 9:27 pm, Marc Segovia <[email protected]> wrote: >> 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 >> >> 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 athttp://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. > > -- 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.
