Hey Victor, i put the pressure section in the <non-bonded> section of <inverse> and p_target is well written. I've tried now to run wjk pressure correction instead... same problem... but the strange thing is that when i set wjk votca tries to run 'pressure_cor_simple.pl' instead of 'pressure_cor_wjk.pl':
Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------------------------- Pressure 169.74 0.51 57.1507 1.25074 (bar) New pressure 169.74 an error occurred: property not found: pressure an error occurred: property not found: pressure Apply simple pressure correction for interaction B-B Running subscript 'pressure_cor_simple.pl 169.74 B- B.pressure_correction'(from tags pressure_cor simple) csg_get_interaction_property: csg_property failed on getting value inverse.post_update_options.pressure.simple.scale and no default given ########################################################################################################################################################################## # # # ERROR: # # do_external: subscript /home/lusiterrae/votca/share/votca/scripts/ inverse/pressure_cor_simple.pl 169.74 B-B.pressure_correction (from tags pressure_cor simple) failed # # # ###################################################################################################################### I'm using Votca last release. Is there any possibility of being a bug? Many regards, Sacha On Nov 8, 4:02 pm, Victor Ruehle <[email protected]> wrote: > Hey, > > hmm, error message seems a bit misleading here. Did you put it in the > sub tag <inverse> in non-bonded? so full path is > cg.non-bonded.inverse.post_update_options.pressure.simple.scale > and > cg.non-bonded.inverse.p_target > > be aware the _, not - in p_target > > Best, > Victor > > 2011/11/8 Sacha Mould <[email protected]>: > > > > > > > > > Hi all, > > > i'm trying to use simple pressure correction on my coarse-grained > > simulation but it seems that i'm having some troubles to set it up. > > After the first IBI iteration while votca is doing the post-updates > > and error appears. This is what is written on the last lines of the > > log file: > > > Energy Average Err.Est. RMSD Tot-Drift > > ------------------------------------------------------------------------------- > > Pressure 168.538 1.5 58.0002 -0.923779 > > (bar) > > New pressure 168.538 > > an error occurred: > > property not found: pressure > > an error occurred: > > property not found: pressure > > Apply simple pressure correction for interaction B-B > > Running subscript 'pressure_cor_simple.pl 168.538 B- > > B.pressure_correction'(from tags pressure_cor simple) > > csg_get_interaction_property: csg_property failed on getting value > > inverse.post_update_options.pressure.simple.scale and no default given > > ########################################################################################################################################################################### > > # > > # > > # > > ERROR: > > # > > # do_external: subscript /home/lusiterrae/votca/share/votca/scripts/ > > inverse/pressure_cor_simple.pl 168.538 B-B.pressure_correction (from > > tags pressure_cor simple) failed # > > # > > # > > ########################################################################################################################################################################### > > > On the non-bonded interaction section of the settings file i'm > > assigning: > > > <post_update>pressure</post_update> > > <post_update_options> > > <pressure> > > <type>simple</type> > > <do>0 0 1</do> > > <simple> > > <scale>0.35586102</scale> > > </simple> > > </pressure> > > </post_update_options> > > > In addition, i'm assigning <p-target>1</p-target>. > > > I wonder what could be missing??? > > > Thanks a lot in advance. > > > Sacha > > > -- > > You received this message because you are subscribed to the Google Groups > > "votca" group. > > To post to this group, send email to [email protected]. > > To unsubscribe from this group, send email to > > [email protected]. > > For more options, visit this group > > athttp://groups.google.com/group/votca?hl=en. -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
