Dear Christoph, Thank you for your prompt response.
I also have the following warnings in my inverse.log file. WARNING: Communication cutoff 9.6 is shorter than a bond length based estimate of 10.39475. This may lead to errors. (src/comm.cpp:730) WARNING: Inconsistent image flags (src/domain.cpp:814) WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:935) Is my error related to this? Thank you. Sanjeet On Friday, October 28, 2022 at 12:38:08 PM UTC-4 Christoph Junghans wrote: > 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/687c52de-0a37-4c11-a805-ab17d33cc2e6n%40googlegroups.com.
