Dear Christoph, Thank you for your suggestions. Now, I am able to solve the error.
Thank you. Sanjeeet On Friday, October 28, 2022 at 4:36:54 PM UTC-4 Christoph Junghans wrote: > 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/b9759b7d-1874-4f6f-bc95-ab651baa7f87n%40googlegroups.com.
