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
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.
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
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