Hi, try to replace: <post_update>smooth</post_update> <post_update>pressure</post_update> by <post_update>smooth pressure</post_update>
Cheers, Christoph Am 8. November 2011 16:32 schrieb Sacha Mould <sacha...@gmail.com>: > Hi all, > > it seems that i figured it out. In my initial script i was calling two > post-updates, 'smooth' and 'pressure': > > <post_update>pressure</post_update> > <post_update_options> > <pressure> > <type>simple</type> > <do>0 0 1</do> > <simple> > <scale>0.37415295</ > scale> > </simple> > </pressure> > </post_update_options> > <post_update>smooth</post_update> > <post_update_options> > <smooth> > <iterations>2</iterations> > </smooth> > </post_update_options> > > In this case, the simulation will run, but only the 'smooth' post- > update will perform and the 'pressure correction will be ignored. In > case i change the order and put the pressure correction after the > smooth, the simulation will through me the error that i posted on the > earlier message. So, i decided to put both of them between the same > <post-update-options> section, like this: > > <post_update_options> > <smooth> > <iterations>2</iterations> > </smooth> > <pressure> > <type>wjk</type> > <do>1 0 0</do> > <wjk> > <scale>-0.355861028</scale> > </wjk> > </pressure> > </post_update_options> > > In that case, the pressure correction will be performed without a > problem, but the smoothing fails. If i again change the order of them, > this time putting the pressure post-update first, smoothing will be > performed and pressure correction will fail. It seems that i can't > call those two post-updates, because votca will only accept one of > them, usually the one that is assigned at last. > > Many regards, > > Sacha > > > > On Nov 8, 7:43 pm, Victor Ruehle <rue...@votca.org> wrote: >> Hmm, looks alright to me. I vaguely remember there was a bug in >> pressure correction which christoph fixed middle of october. How old >> is your installation? An upgrade might help.... >> >> http://csg.votca.googlecode.com/hg-history/default/share/scripts/inve... >> is the newest one, you could compare with your votca installation in >> <votca-path>/share/scripts/inverse/pressure_cor_simple.pl >> >> Victor >> >> 2011/11/8 Sacha Mould <sacha...@gmail.com>: >> >> >> >> >> >> >> >> > Hi Sebastian, >> >> > sure i can share my script. In this case i'm using only one type of >> > bonded interaction (B-B). All the beads are the same, with the same >> > mass. Here it goes the script: >> >> > <cg> >> > <non-bonded> >> > <name>B-B</name> >> > <type1>B</type1> >> > <type2>B</type2> >> > <min>0</min> >> > <max>1.5</max> >> > <step>0.001</step> >> > <inverse> >> > <target>B-B.dist.tgt</target> >> > <do_potential>0 1 0</do_potential> >> > <post_update>pressure</post_update> >> > <post_update_options> >> > <pressure> >> > <type>simple</type> >> > <do>0 0 1</do> >> > <simple> >> > <scale>0.37415295</scale> >> > </simple> >> > </pressure> >> > </post_update_options> >> > <post_update>smooth</post_update> >> > <post_update_options> >> > <smooth> >> > <iterations>2</iterations> >> > </smooth> >> > </post_update_options> >> > <post_update_options></post_update_options> >> > <post_add>convergence</post_add> >> > <post_add_options></post_add_options> >> > <p_target>1</p_target> >> > <particle_dens>3.2965079</particle_dens> >> > <gromacs> >> > <table>table_B_B.xvg</table> >> > </gromacs> >> > </inverse> >> > </non-bonded> >> > <inverse> >> > <kBT>3.55861028</kBT> >> > <program>gromacs</program> >> > <gromacs> >> > <equi_time>10</equi_time> >> > <table_bins>0.001</table_bins> >> > <pot_max>1000000</pot_max> >> > <table_end>2.5</table_end> >> > <temp_check>no</temp_check> >> > <cutoff_check>no</cutoff_check> >> > </gromacs> >> > <filelist>grompp.mdp topol.top table.xvg table_a1.xvg >> > table_b1.xvg >> > index.ndx</filelist> >> > <iterations_max>500</iterations_max> >> > <convergence_check>default</convergence_check> >> > <convergence_check_options> >> > <limit>0.001</limit> >> > <name_glob>*.conv</name_glob> >> > </convergence_check_options> >> > <method>ibi</method> >> > <log_file>inverse.log</log_file> >> > <restart_file>restart_points.log</restart_file> >> > </inverse> >> > </cg> >> >> > Thanks a lot, >> >> > Sacha >> >> > On Nov 8, 7:07 pm, frit...@mpip-mainz.mpg.de wrote: >> >> Hi Sascha, >> >> >> if I am not mistaken, I think you have to set the pressure correction >> >> for each non-bonded interaction you are using. From your output it >> >> seems to work for A-A, but fail for A-B and B-B interactions. Try to >> >> set the other two as well. If it still doesent work, please share your >> >> full settings.xml file with us. If what I wrote helps, it seems to be >> >> indeed a bug as it should be possible to pressure correct selected >> >> interactions. >> >> >> Cheers >> >> Sebastian >> >> >> > 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 <rue...@votca.org> 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 <sacha...@gmail.com>: >> >> >> >> > 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 votca@googlegroups.com. >> >> >> > To unsubscribe from this group, send email to >> >> >> votca+unsubscr...@googlegroups.com. >> >> >> > For more options, visit... >> >> read more » > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To post to this group, send email to votca@googlegroups.com. > To unsubscribe from this group, send email to > votca+unsubscr...@googlegroups.com. > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. > > -- Christoph Junghans Votca Core Developer Web: http://www.votca.org -- You received this message because you are subscribed to the Google Groups "votca" group. 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