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.
