On Wed, Aug 5, 2020 at 5:45 AM Pragati Sharma <[email protected]> wrote: > > Dear all, > > I am trying to run CG simulations of 5mer-polybutadiene using IBI method and > following hexane tutorial. > I am getting segmentation fault at step 1, when I run csg_inverse command. > Below are the steps I followed and files attached. Please guide me towards > the probable reason of the error. > > 1. csg_mapp and csg_gmxtopol " generate cg.gro and cg.top > > 2.Run run_Boltzman.sh script to get target distributions and potentials (This > gives tabulated potential files for bonded interactions only) > > 3. Run run.sh script (for getting non-bonded potentials): I provide the > tabulated bonded potentials obtained in step 2 here for simulation and run > csg_inverse. In this step the error comes. > > Sometimes the error shows infinite potential energy in the system. > > I guess there is some issue with my bonded potentials. I have read you have > to "manually delete poorly sampled parts" from potential files. How to do it, > If that is the reason. > > I am attaching the potential files here. Can you have a look in inverse.log to see what is the last command? (That will most likely be the one that segfaults)
Christoph > > Thanks > > > > > > -- > 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/9b8307c7-823e-4139-b2f5-aff44842251eo%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/CAHG27e64kgg9_Vc3SrfYsWc4Ufyyk6vVHW6FT85um70ECvaKOw%40mail.gmail.com.
