On Tue, May 26, 2020 at 12:59 PM sandip khan <[email protected]> wrote: > > Dear All, > > I was running the ibi tutorial with lammps for spce water model. I > got following error in the inverse.log file for step001. However lammps > simulation done in folder "step-001" > What version of VOTCA are you using? Can you post the beginning of the output of "csg_dump --top spce.data"?
Christoph > Topology does not have beads of type "Bead1" > This was specified in type1 of interaction "CG-CG" > > Callstack: > /usr/local/share/votca/scripts/inverse/inverse.sh - linenumber 266 > do_external - linenumber 176 in > /usr/local/share/votca/scripts/inverse/functions_common.sh > /usr/local/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') > > /usr/local/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') > ############################################################################################################################################################################# > ######### > # > # > # ERROR: > # > # critical: 'csg_stat --nt 20 --options > /home/ws7/Downloads/share/votca/csg-tutorials/spce/ibi_lammps/settings.xml > --top spce.data --trj traj.dump --begin 0 --first-frame 0' > failed # > # For details see the logfile > /home/ws7/Downloads/share/votca/csg-tutorials/spce/ibi_lammps/inverse.log > # > # > # > ############################################################################################################################################################################# > ######### > die: (called from 19206) CSG_MASTER_PID is 16324 > > Any thought on this. > > Thanks, > Sandip > > > > -- > 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/3682bf5c-2937-4042-8933-850ca677ad5e%40googlegroups.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/CAHG27e5Y%3DUg6UDDh1qWEMESnaZcFOsLJk5Qbf6t4GeuEs0n0ew%40mail.gmail.com.
