If I just run the csg_stat on its own I get the following error: begin to calculate distribution functions # of bonded interactions: 0 # of non-bonded interactions: 1 an error occurred: input format not supported: spce.data
On Wednesday, September 2, 2020 at 12:17:01 AM UTC-4 Clement Koh wrote: > Hi, > > I ran the ibi_lammps tutorial and this error occurred and I'm not sure > what is causing it. Can someone help please? > > For a more verbose log see: inverse.log > We are doing Method: ibi > Prepare (dir step_000) > Using initial guess from dist CG-CG.dist.tgt for CG-CG > ###################################################### > # WARNING using this simulator is still experimental # > # If you find a problem report it under: # > # https://github.com/votca/csg # > ###################################################### > step 0 done > Doing iteration 1 (dir step_001) > Simulation with lammps > Make update for ibi > Calculating rdfs with csg_stat using 12 tasks > > ################################################################################################################################################################ > # > > # > # ERROR: > > # > # critical: 'csg_stat --nt 12 --options > /home/cfk2120/Desktop/lammps/ibi_lammps/settings.xml --top spce.data --trj > traj.dump --begin 0 --first-frame 0' failed # > # For details see the logfile > /home/cfk2120/Desktop/lammps/ibi_lammps/inverse.log > # > # > > # > > ################################################################################################################################################################ > > I can provide the verbose log from inverse.log if necessary! > > Best, > Clement > -- 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/5a70f328-dd87-45a3-b195-08575cbe619an%40googlegroups.com.
