On Thu, Jan 12, 2023 at 8:45 AM 'Biswaroop Mukherjee' via votca <[email protected]> wrote: > > Dear Christoph, > I hope you are doing well. > > I have been trying to use VOTCA (after many years) with > LAMMPS and was trying out the example where the coarse grained potentials > for propane are derived via IBI. > > step_000 completes without any glitch and in step_001 the MD (using LAMMPS) > completes without any complaint. > > After that, while using csg_stat, for the computation of the updated > potentials, the program cannot read the traj.xtc file and therefore stops. > The inverse.log file is attached below. > > > The settings file (settings.xml is attached), which I found with the propane > example, sets the format of the trajectory as traj.xtc > > Please note that VOTCA and LAMMPS have been recently installed in our system > and I attach the submit script (test_new_lammps_30_11_2022.sh) where the > versions of LAMMPS and VOTCA are specified. > > Could you please provide some pointers about how this can be resolved ? Welcome back!
The error basically just says there is no "traj.xtc" file, which I would expect when using LAMMPS. What trajectory file is LAMMPS writing? Usually it is something like: dump 1 all atom 100 traj.dump which would mean the trajectory file is "traj.dump". Christoph > > Regards, > Biswa > > -- > 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/9db72ec8-6888-49ed-b6ef-f760ccc1adben%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/CAHG27e7VVJ48mw-WMntuNigHH4HafREOvTuhwn%2BxnXC2SL7Q4Q%40mail.gmail.com.
