On Wed, Sep 2, 2020 at 11:03 AM Christoph Junghans <[email protected]> wrote: > > On Wed, Sep 2, 2020 at 10:53 AM Clement Koh <[email protected]> wrote: > > > > Hi, > > > > I tried it on one thread (--nt 1) and it gave me the same error. > Can you open an issue on GitHub: https://github.com/votca/csg/issues/new https://github.com/votca/csg/issues/594, in short it was a mismatch between the csg and csg-tutorials version.
Christoph > > Christoph > > > > On Wednesday, September 2, 2020 at 8:44:03 AM UTC-4 Christoph Junghans > > wrote: > >> > >> > >> > >> On Tue, Sep 1, 2020, 22:18 Clement Koh <[email protected]> wrote: > >>> > >>> 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 > >> > >> The data reader is built-in and cannot be disabled, so this is a bit > >> strange. > >> > >> Can you run it on one thread (--nt 1)? > >> > >> Christoph > >>> > >>> > >>> 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. > > > > -- > > 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/39d37a3e-e9a6-4a18-9fe4-0bfc4a8eb350n%40googlegroups.com. > > > > -- > Christoph Junghans > Web: http://www.compphys.de -- 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/CAHG27e5YF7%2B2JR2GDfNZNO%3DfrHG3GiMOWa_U6D0w0qhaO8H6iw%40mail.gmail.com.
