Ok, it seems your data file has windows line endings and the reader doesn't like that.
You can fix the input file using do2unix: $ dos2unix spec.data or sed: sed -i 's/\r//g' spce.data (on mac you might need to do) sed 's/\r//g' spce.data > spce.data.new && mv spce.data.new spce.data I made an issue: https://github.com/votca/csg/issues/613 Christoph On Sun, Nov 15, 2020 at 12:22 AM sandipan c <[email protected]> wrote: > > Hi Everyone, > > I am trying to run the ibi_lammps example provided in VOTCA tutorials, > collected from this page: > https://github.com/votca/csg-tutorials/tree/master/spce/ibi_lammps > > I am getting the error: Unrecognized line in .data file. > > This error is coming after completion of 2 iterations. So, the LAMMPS > simulations run a couple of times before throwing this error. I am attaching > the inverse.log and spce.data files. > > Could you please suggest what could be the reason for getting this error? > > Error details: > WARNING: The votca lammps data reader is only able to read lammps files > formatted in the following styles: > angle > atom > bond > full > molecule > > These styles use the following formats in the atom block: > atom-ID molecule-ID atom-type charge x y z > atom-ID molecule-ID atom-type charge x y z nx ny nz > atom-ID molecule-ID atom-type x y z > atom-ID molecule-ID atom-type x y z nx ny nz > atom-ID atom-type x y z > atom-ID atom-type x y z nx ny nz > > an error occurred: > Unrecognized line in lammps .data file: > 1 1 28.15 5.43 2.37 > > Callstack: > /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/share/votca/scripts/inverse/inverse.sh > - linenumber 266 > do_external - linenumber 177 in > /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/share/votca/scripts/inverse/functions_common.sh > > /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/share/votca/scripts/inverse/update_ibi.sh > - linenumber 31 > for_all - linenumber 22 (see 'csg_call --cat function for_all') > do_external - linenumber 19 (see 'csg_call --cat function > do_external') > > /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/share/votca/scripts/inverse/calc_rdf_generic.sh > - linenumber 84 > critical - linenumber 4 (see 'csg_call --cat > function critical') > die - linenumber 2 (see 'csg_call --cat > function die') > ####################################################################### > > Thanks, > Sandipan > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > 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 view this discussion on the web visit > https://groups.google.com/d/msgid/votca/CAB-cU%3D5O4G0kauzOt0eynCXZdiQwXbbhRfCtCav4OmMwoPEkcQ%40mail.gmail.com. -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- 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 view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e5ATbgQ%3Dy%2B4HqLdsu1M9q46A%3DmN2org3i9E1ODkpMGuZw%40mail.gmail.com.
