Thanks Christoph! That was helpful - I restarted iteration now. On Thursday, July 19, 2018 at 7:57:57 PM UTC+1, Christoph Junghans wrote: > > On Thu, Jul 19, 2018 at 10:44 AM, 'Andrey Brukhno' via votca > <[email protected] <javascript:>> wrote: > > Hello again, > > > > By now, that the simulation for one iteration has finished > (successfully), I > > got a similar error during the analysis: > > > > # ERROR: > > # > > # critical: 'csg_reupdate --nt 8 --top topol.tpr --trj traj.xtc > --options > > settings.xml --begin 0 --first-frame 0' failed > > # > > # For details see the logfile > > > /home/andrey/Work/Models/DOPC-long-wtip4p-new/ire-Rc1.65nm-freeN-dihs_CG-fits1-151c/inverse.log > > > > > > Interestingly the error is not mirrored in inverse.log (which reports no > > error at all), but when I try to run: > > > > $ csg_reupdate --nt 8 --top topol.tpr --trj traj.xtc --options > settings.xml > > --begin 0 --first-frame 0 > > > > I get: > > > > ... <normal output> ... > > Total number of parameters to optimize: 333 > > an error occurred: > > property not found: scale > See here: > https://github.com/votca/csg-tutorials/blob/master/spce/re/settings.xml#L69 > > Christoph > > > > > I am lost here, because my settings.xml file works with ibi and imc and > here > > is the output of `grep scale` for it: > > > > <post_update>scale smooth</post_update> > > <scale>0.10</scale> > > <post_update>scale smooth</post_update> > > <scale>0.10</scale> > > <post_update>scale smooth</post_update> > > <scale>0.10</scale> > > <post_update>scale smooth</post_update> > > <scale>0.10</scale> > > <post_update>scale smooth</post_update> > > <scale>0.10</scale> > > <post_update>scale smooth</post_update> > > <scale>0.10</scale> > > <post_update>scale smooth</post_update> > > <scale>0.10</scale> > > <post_update>scale smooth</post_update> > > <scale>0.10</scale> > > <post_update>scale smooth</post_update> > > <scale>0.10</scale> > > <post_update>scale smooth</post_update> > > <scale>0.10</scale> > > > > Did the location of scale tag change? Or is it some other scale tag that > is > > missing? > > > > Andrey > > > > -- > > 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] <javascript:>. > > To post to this group, send email to [email protected] > <javascript:>. > > Visit this group at https://groups.google.com/group/votca. > > For more options, visit https://groups.google.com/d/optout. > > > > -- > Christoph Junghans > Web: http://www.compphys.de >
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