On Fri, Oct 28, 2022 at 11:06 AM Sanjeet Singh <[email protected]> wrote: > > 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? I am not a lammps expert, so this might be more a question for the lammps mailing, but I read the error message as: increase the communication cutoff.
Christoph > > 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. -- 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/CAHG27e4c2a5jsdKrStWbSxTRq8E43e%2BXXaC0mQ7064a6fctf8g%40mail.gmail.com.
