No it did not create an inverse.log Am Mittwoch, 22. August 2018 13:52:54 UTC+2 schrieb Christoph Junghans: > > > > On Wed, Aug 22, 2018 at 05:49 <[email protected] <javascript:>> 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] <javascript:>. >> To post to this group, send email to [email protected] <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 >
-- 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.
