2015-10-17 6:09 GMT-06:00 frank Zack <[email protected]>: > I think i found the "error": > If you use lammps as simulator, votca looks for "traj.dump" afterwards to > mark the simulation as done. Yes, I think there is an error message missing. You can tell VOTCA what the name of trajectory file your lammps script is writing is, in the settings file (see cg.inverse.$sim_prog.traj option). Just make sure VOTCA can actually read that format, e.g. use xyz, dump or pdb format.
Christoph > > > Am Samstag, 17. Oktober 2015 13:52:31 UTC+2 schrieb frank Zack: >> >> Hi, >> >> I got the following error using ibi: >> >> Callstack: >> /home/user/votca/share/votca/scripts/inverse/inverse.sh - linenumber 244 >> do_external - linenumber 177 in >> /home/user/votca/share/votca/scripts/inverse/functions_common.sh >> die - linenumber 109 in >> /home/user/votca/share/votca/scripts/inverse/functions_common.sh >> #################################################################### >> # # >> # ERROR: # >> # do_external: subscript # >> # /home/user/votca/share/votca/scripts/inverse/run_genericsim.sh # >> # (from tags run lammps) failed # >> # For details see the logfile /work/user/VOTCA/inverse.log # >> # # >> #################################################################### >> die: (called from 31384) CSG_MASTER_PID is 31384 >> die: pids to kill: 31384 >> >> unfortunately there are no hints, what might be the reason. >> Can you give me an advice please? >> And how can I find out which scripts are executed after the MD-simulation? >> >> thx in advance, >> >> regards, >> frank. > > -- > 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 post to this group, send email to [email protected]. > Visit this group at http://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 [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
