On Fri, Oct 28, 2022 at 10:27 AM Sanjeet Singh <[email protected]> wrote: > > Hello Christoph, > > I hope you are doing well! > > I have a query regarding the Iterative Boltzmann Inversion Method. Actually, > I am trying to perform IBI for a polymer for non-bonded interactions only. I > have already got my bonded potential using Simple Boltzmann Inversion. So > here when I am running the following command: > > csg_inverse --options settings.xml > > I am getting the following error: > > ERROR: > # do_external: subscript > # /usr/share/votca/scripts/inverse/run_genericsim.sh > # (from tags run lammps) failed > # For details see the logfile > /home/sanjeetsingh/PEO-CH3_END-572-COORDINATES-19OCT/inverse.log # > > Can you please help me with this? If you scroll up a little in inverse.log, you can see that your lammps run has crashed. It is a bit hard to say why, but you can always go into step_001 and run lammps manually. E.g. lmp -in MY.in If your simulation crashes that usually means one of the potentials isn't set up quite correctly.
Christoph > > I am also attaching the inverse.log and settings.xml file for your reference. > > > > > -- > 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/11ee73e9-8c27-471b-a2c4-e0827f3e7a6en%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/CAHG27e4d9B_6x4WLA7ewq%3DQGUbU%2Bovqc1OSw9%3D0Rks8eNws6Qw%40mail.gmail.com.
