Yes I tried that as well but then it just says: Terminated Am Mittwoch, 22. August 2018 13:15:41 UTC+2 schrieb Christoph Junghans: > > On Wed, Aug 22, 2018 at 4:59 AM <ifh...@gmail.com <javascript:>> 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 votca+un...@googlegroups.com <javascript:>. > > To post to this group, send email to vo...@googlegroups.com > <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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