On Wed, Aug 22, 2018 at 5:54 AM <[email protected]> wrote: > > No it did not create an inverse.log Ok, try running: $ csg_inverse --debug --options settings.xml and post the output of that.
Christoph > > Am Mittwoch, 22. August 2018 13:52:54 UTC+2 schrieb Christoph Junghans: >> >> >> >> On Wed, Aug 22, 2018 at 05:49 <[email protected]> wrote: >>> >>> Yes I tried that as well but then it just says: Terminated >> >> Does it have any output before that? >> >> Did it create an inverse.log? And if so what are the last couple of lines in >> there? >> >> Christoph >>> >>> >>> >>> Am Mittwoch, 22. August 2018 13:15:41 UTC+2 schrieb Christoph Junghans: >>>> >>>> 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. >> >> -- >> 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. -- 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.
