On Wed, Aug 22, 2018 at 4:59 AM <[email protected]> wrote: > > Hello, > I do not know why votca will not run this tutorial. I changed the > settings.xml to point to the lammps executable but when I run the run.sh > script: > running csg_inverse --options "settings.xml" > ./run.sh: line 4: 6983 Terminated csg_inverse --options > settings.xml It there any output before that? Can you try to run "csg_inverse --options settings.xml" directly?
> > this is what I get. I compiled the latest master version of votca with the > following options sucessfully .cmake -DBUILD_CSGAPPS=ON -DBUILD_CTP=OFF > -DBUILD_XTP=OFF -DWITH_SQLITE3=OFF -DWITH_GMX=OFF > > I noticed that in the settings.xml the file CG_CG.pot is mentioned but it is > not in folder. That is correct, CG_CG.pot gets generated every iteration for IBI by VOTCA. Christoph > > Here is also the settings.xml > <cg> > <!-- example for a non-bonded interaction entry --> > <non-bonded> > <!-- name of the interaction --> > <name>CG-CG</name> > <!-- types involved in this interaction --> > <type1>1</type1> > <type2>1</type2> > <!-- dimension + grid spacing of tables for calculations --> > <min>0.0</min> > <max>0.9</max> > <step>0.01</step> > <inverse> > <!-- target distribution (rdf) --> > <target>CG-CG.dist.tgt</target> > <lammps> > <!-- name of the table for lammps run --> > <table>CG_CG.pot</table> > <table_begin>0.20</table_begin> > <table_bins>0.002</table_bins> > </lammps> > </inverse> > </non-bonded> > > <!-- general options for inverse script --> > <inverse> > <!-- 300*0.00831451 lammps units --> > <kBT>2.49435</kBT> > <!-- use lammps as simulation program --> > <program>lammps</program> > <!-- lammps specific options --> > <lammps> > <command>/usr/bin/lammps-daily</command> > <!-- lammps script to run !--> > <script>spce.in</script> > <!-- topology to be used by csg_stat !--> > <topol>spce.data</topol> > <!-- traj file created by lammps !--> > <traj>traj.dump</traj> > </lammps> > <initial_configuration>maindir</initial_configuration> > <!-- these files are copied for each new run --> > <filelist>spce.data spce.in</filelist> > <!-- do so many iterations --> > <iterations_max>300</iterations_max> > <!-- ibi: inverse biltzmann imc: inverse monte carlo --> > <method>ibi</method> > </inverse> > </cg> > > Any help would be great. > Thank you > > -- > 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 post to this group, send email to [email protected]. > 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 -- 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 post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
