On Thu, Aug 23, 2018 at 5:15 PM <[email protected]> wrote: > > > I got it to work on the linux mint 18.2 but I am not sure how. > > I tried to install it from a binary from this repository deb > http://archive.ubuntu.com/ubuntu/ bionic main > after I had already compiled the master version > During installation it said : > apt-cache search votca > libvotca-csg2 - VOTCA's coarse-graining library > libvotca-csg2-dev - VOTCA's coarse-graining library, development kit > libvotca-tools-dev - VOTCA's tools library, development kit > libvotca-tools2 - VOTCA's tools library > votca-csg - VOTCA's coarse-graining engine > votca-csg-scripts - VOTCA's coarse-graining scripts > votca-csg-tutorials - VOTCA's coarse-graining tutorials > martin@martin-linux ~ $ sudo apt-get install votca-csg > Reading package lists... Done > Building dependency tree > Reading state information... Done > The following packages were automatically installed and are no longer > required: > cabextract gstreamer0.10-ffmpeg libavcodec-extra libhal1-flash libmspack0 > libunshield0 oxideqt-codecs-extra unshield > Use 'sudo apt autoremove' to remove them. > The following additional packages will be installed: > libvotca-csg2 libvotca-tools2 votca-csg-scripts > Suggested packages: > votca-csg-tutorials > The following NEW packages will be installed: > libvotca-csg2 libvotca-tools2 votca-csg votca-csg-scripts > 0 upgraded, 4 newly installed, 0 to remove and 1524 not upgraded. > Need to get 584 kB of archives. > After this operation, 2.491 kB of additional disk space will be used. > Do you want to continue? [Y/n] y > Get:1 http://archive.ubuntu.com/ubuntu xenial/universe amd64 libvotca-tools2 > amd64 1.2.4-1.1 [120 kB] > Get:2 http://archive.ubuntu.com/ubuntu xenial/universe amd64 libvotca-csg2 > amd64 1.2.4-2.1 [155 kB] > Get:3 http://archive.ubuntu.com/ubuntu xenial/universe amd64 > votca-csg-scripts all 1.2.4-2.1 [45,7 kB] > Get:4 http://archive.ubuntu.com/ubuntu xenial/universe amd64 votca-csg amd64 > 1.2.4-2.1 [263 kB] > Fetched 584 kB in 0s (1.223 kB/s) > Selecting previously unselected package libvotca-tools2. > (Reading database ... 235011 files and directories currently installed.) > Preparing to unpack .../libvotca-tools2_1.2.4-1.1_amd64.deb ... > Unpacking libvotca-tools2 (1.2.4-1.1) ... > Selecting previously unselected package libvotca-csg2. > Preparing to unpack .../libvotca-csg2_1.2.4-2.1_amd64.deb ... > Unpacking libvotca-csg2 (1.2.4-2.1) ... > Selecting previously unselected package votca-csg-scripts. > Preparing to unpack .../votca-csg-scripts_1.2.4-2.1_all.deb ... > Unpacking votca-csg-scripts (1.2.4-2.1) ... > Selecting previously unselected package votca-csg. > Preparing to unpack .../votca-csg_1.2.4-2.1_amd64.deb ... > Unpacking votca-csg (1.2.4-2.1) ... > Processing triggers for libc-bin (2.23-0ubuntu10) ... > Processing triggers for man-db (2.7.5-1) ... > Setting up libvotca-tools2 (1.2.4-1.1) ... > Setting up libvotca-csg2 (1.2.4-2.1) ... > Setting up votca-csg-scripts (1.2.4-2.1) ... > Setting up votca-csg (1.2.4-2.1) ... > > I had tried this before on the ubuntu as the very first try but the 1.2.4 > version did not support lammps thats why I tried to build it from source. > My guess is that during compilation something went wrong or was missing and > was fixed by "installing" the older version over it. > Anyway it is running now as I am writing this post. > I was wondering if you could make a newer ubuntu binary available or if you > already have point me to it. Well, Ubuntu 18.04 comes with votca-1.4.1!
> Also how can I check which votca_csg version I am running now? Run "csg_call --version" or "csg_stat --help" > > Thank you very much again for the quick replies and the help. I may need it > in the future again ;) Can you try this patch https://github.com/votca/votca/commit/1630c6b293849a0b2028d21a8d9c89a4d77a4b25 And rebuild everything with -DENABLE_RPATH_INJECT=ON ? Christoph > > Am Donnerstag, 23. August 2018 22:39:51 UTC+2 schrieb [email protected]: >> >> I did but no change. >> I was however able to get more from the error message loop. It refers to >> line 348 in the common_functions.sh all the time. >> I also tried to compile it on another machine that runs Linux mint 18.04 but >> it shows the same behavior as the Ubuntu 16.04. >> >> Martin >> >> Am Donnerstag, 23. August 2018 14:49:53 UTC+2 schrieb Christoph Junghans: >>> >>> >>> >>> On Thu, Aug 23, 2018, 00:50 <[email protected]> wrote: >>>> >>>> I am running Ubuntu 16.04.4 LTS >>>> >>>> The xml file is ok (no output from command) >>>> >>>> When I do either of the two csg_call commands the termiinal is stuck in a >>>> loop and tries to terminate a process that is not there I can only stop it >>>> with killall csg_call >>>> but I do get an error message: >>>> >>>> for the first one: >>>> >>>> ################################################################################################################################## >>>> # >>>> # >>>> # ERROR: >>>> # >>>> # critical: 'csg_property --file >>>> /usr/local/share/votca/xml/csg_defaults.xml --path cg.inverse.program >>>> --short --print .' failed # >>>> # Details can be found above >>>> # >>>> # >>>> # >>>> ################################################################################################################################## >>>> /usr/local/share/votca/scripts/inverse/functions_common.sh: line 136: >>>> kill: (11334) - No such process >>>> csg_property: error while loading shared libraries: libvotca_csg.so.5: >>>> cannot open shared object file: No such file or directory >>>> >>>> for the second one: >>>> >>>> ################################################################################################### >>>> # >>>> # >>>> # ERROR: >>>> # >>>> # critical: 'csg_property --file settings.xml --path cg.inverse.program >>>> --short --print .' failed # >>>> # Details can be found above >>>> # >>>> # >>>> # >>>> ################################################################################################### >>>> /usr/local/share/votca/scripts/inverse/functions_common.sh: line 136: >>>> kill: (14732) - No such process >>>> csg_get_property: No value for 'cg.inverse.program' found in settings.xml, >>>> trying /usr/local/share/votca/xml/csg_defaults.xml >>>> csg_property: error while loading shared libraries: libvotca_csg.so.5: >>>> cannot open shared object file: No such file or directory >>>> >>>> Maybe this can shed some light on the problem. >>> >>> Try to "source VOTCARC.bash" first and rerun! >>> >>> Christoph >>>> >>>> >>>> Greetings Martin >>>> >>>> >>>> >>>> Am Mittwoch, 22. August 2018 15:42:05 UTC+2 schrieb [email protected]: >>>>> >>>>> Ok I will do this tomorrow as I leave early today from work. >>>>> thank you so far for the quick replies :) >>>>> >>>>> Martin >>>>> >>>>> Am Mittwoch, 22. August 2018 15:01:28 UTC+2 schrieb Christoph Junghans: >>>>>> >>>>>> Hmm, one step closer. >>>>>> What Linux Distribution and what version of it are you using? >>>>>> >>>>>> Can you check that your xml file is valid, with >>>>>> $ xmlwf settings.xml >>>>>> (a good xml file should have no output) >>>>>> >>>>>> If that is the case, check what the output of: >>>>>> $ csg_call --options settings.xml function csg_get_property >>>>>> cg.inverse.log_file >>>>>> and >>>>>> $ csg_call --debug --options settings.xml function csg_get_property >>>>>> cg.inverse.log_file >>>>>> and post it. >>>>>> >>>>>> Christoph >>>>>> On Wed, Aug 22, 2018 at 6:42 AM <[email protected]> wrote: >>>>>> > >>>>>> > Ok this is the output: >>>>>> > >>>>>> > + [[ --debug = \-\-\h\e\l\p ]] >>>>>> > + source /usr/local/share/votca/scripts/inverse/start_framework.sh >>>>>> > ++ '[' --debug = --help ']' >>>>>> > ++ [[ -n /usr/local/share/votca ]] >>>>>> > ++ [[ -d /usr/local/share/votca ]] >>>>>> > ++ [[ -d /usr/local/share/votca/scripts/inverse ]] >>>>>> > ++ [[ -f /usr/local/share/votca/scripts/inverse/inverse.sh ]] >>>>>> > ++ [[ -f /usr/local/share/votca/scripts/inverse/functions_common.sh ]] >>>>>> > ++ source /usr/local/share/votca/scripts/inverse/functions_common.sh >>>>>> > +++ [[ --debug = \-\-\h\e\l\p ]] >>>>>> > +++ export BASH >>>>>> > +++ shopt -s extglob >>>>>> > +++ export -f msg >>>>>> > +++ export -f show_callstack >>>>>> > +++ unset -f die >>>>>> > +++ export -f die >>>>>> > +++ export -f cat_external >>>>>> > +++ export -f do_external >>>>>> > +++ export -f critical >>>>>> > +++ export -f for_all >>>>>> > +++ export -f csg_get_interaction_property >>>>>> > +++ export -f csg_get_property >>>>>> > +++ export -f trim_all >>>>>> > +++ export -f mark_done >>>>>> > +++ export -f is_done >>>>>> > +++ export -f is_int >>>>>> > +++ export -f to_int >>>>>> > +++ export -f is_part >>>>>> > +++ export -f has_duplicate >>>>>> > +++ export -f remove_duplicate >>>>>> > +++ export -f is_num >>>>>> > +++ export -f get_stepname >>>>>> > +++ export -f update_stepnames >>>>>> > +++ export -f get_current_step_dir >>>>>> > +++ export -f get_last_step_dir >>>>>> > +++ export -f get_main_dir >>>>>> > +++ export -f get_current_step_nr >>>>>> > +++ export -f get_step_nr >>>>>> > +++ export -f cp_from_main_dir >>>>>> > +++ export -f cp_from_last_step >>>>>> > +++ export -f get_time >>>>>> > +++ export -f get_number_tasks >>>>>> > +++ export -f get_table_comment >>>>>> > +++ export -f csg_inverse_clean >>>>>> > +++ export -f check_path_variable >>>>>> > +++ export -f add_to_csgshare >>>>>> > +++ export -f globalize_dir >>>>>> > +++ export -f globalize_file >>>>>> > +++ export -f source_function >>>>>> > +++ export -f csg_banner >>>>>> > +++ export -f csg_calc >>>>>> > +++ export -f show_csg_tables >>>>>> > +++ export -f get_command_from_csg_tables >>>>>> > +++ export -f source_wrapper >>>>>> > +++ export -f find_in_csgshare >>>>>> > ++++ type -p mktemp >>>>>> > +++ '[' -z /bin/mktemp ']' >>>>>> > +++ export -f enable_logging >>>>>> > +++ export -f get_restart_file >>>>>> > +++ export -f check_for_obsolete_xml_options >>>>>> > +++ export -f command_not_found_handle >>>>>> > +++ for i in simulation_finish checkpoint_exist get_simulation_setting >>>>>> > +++ eval 'simulation_finish()' '{' command_not_found_handle >>>>>> > 'simulation_finish;' '}' >>>>>> > +++ eval export -f simulation_finish >>>>>> > ++++ export -f simulation_finish >>>>>> > +++ for i in simulation_finish checkpoint_exist get_simulation_setting >>>>>> > +++ eval 'checkpoint_exist()' '{' command_not_found_handle >>>>>> > 'checkpoint_exist;' '}' >>>>>> > +++ eval export -f checkpoint_exist >>>>>> > ++++ export -f checkpoint_exist >>>>>> > +++ for i in simulation_finish checkpoint_exist get_simulation_setting >>>>>> > +++ eval 'get_simulation_setting()' '{' command_not_found_handle >>>>>> > 'get_simulation_setting;' '}' >>>>>> > +++ eval export -f get_simulation_setting >>>>>> > ++++ export -f get_simulation_setting >>>>>> > +++ unset i >>>>>> > ++ export CSG_MASTER_PID=7293 >>>>>> > ++ CSG_MASTER_PID=7293 >>>>>> > ++ export CSG_MAINDIR=/home/martin/votca/csg-tutorials/spce/ibi_lammps >>>>>> > ++ CSG_MAINDIR=/home/martin/votca/csg-tutorials/spce/ibi_lammps >>>>>> > ++ [[ -n '' ]] >>>>>> > ++ export >>>>>> > VOTCA_CSG_DEFAULTS=/usr/local/share/votca/xml/csg_defaults.xml >>>>>> > ++ VOTCA_CSG_DEFAULTS=/usr/local/share/votca/xml/csg_defaults.xml >>>>>> > ++ [[ -f /usr/local/share/votca/xml/csg_defaults.xml ]] >>>>>> > ++ add_to_csgshare --at-the-end /usr/local/share/votca/scripts/inverse >>>>>> > ++ local dir end=no >>>>>> > ++ [[ --at-the-end = \-\-\a\t\-\t\h\e\-\e\n\d ]] >>>>>> > ++ end=yes >>>>>> > ++ shift >>>>>> > ++ [[ -z /usr/local/share/votca/scripts/inverse ]] >>>>>> > ++ for dirlist in '"$@"' >>>>>> > ++ old_IFS=' >>>>>> > ' >>>>>> > ++ IFS=: >>>>>> > ++ for dir in '$dirlist' >>>>>> > ++ eval dir=/usr/local/share/votca/scripts/inverse >>>>>> > +++ dir=/usr/local/share/votca/scripts/inverse >>>>>> > ++ [[ -d /usr/local/share/votca/scripts/inverse ]] >>>>>> > +++ globalize_dir /usr/local/share/votca/scripts/inverse >>>>>> > +++ [[ -z /usr/local/share/votca/scripts/inverse ]] >>>>>> > +++ [[ -d /usr/local/share/votca/scripts/inverse ]] >>>>>> > +++ cd /usr/local/share/votca/scripts/inverse >>>>>> > +++ pwd >>>>>> > ++ dir=/usr/local/share/votca/scripts/inverse >>>>>> > ++ [[ yes = \y\e\s ]] >>>>>> > ++ export CSGSHARE=/usr/local/share/votca/scripts/inverse >>>>>> > ++ CSGSHARE=/usr/local/share/votca/scripts/inverse >>>>>> > ++ export PERL5LIB=/usr/local/share/votca/scripts/inverse >>>>>> > ++ PERL5LIB=/usr/local/share/votca/scripts/inverse >>>>>> > ++ export >>>>>> > PYTHONPATH=:/home/martin/gsd2xyz:/usr/local/share/votca/scripts/inverse >>>>>> > ++ >>>>>> > PYTHONPATH=:/home/martin/gsd2xyz:/usr/local/share/votca/scripts/inverse >>>>>> > ++ IFS=' >>>>>> > ' >>>>>> > ++ check_path_variable CSGSHARE PERL5LIB PYTHONPATH >>>>>> > ++ local old_IFS dir >>>>>> > ++ [[ -z CSGSHARE ]] >>>>>> > ++ for var in '"$@"' >>>>>> > ++ [[ -z CSGSHARE ]] >>>>>> > ++ old_IFS=' >>>>>> > ' >>>>>> > ++ IFS=: >>>>>> > ++ for dir in '${!var}' >>>>>> > ++ [[ -z /usr/local/share/votca/scripts/inverse ]] >>>>>> > ++ [[ /usr/local/share/votca/scripts/inverse = *votca* ]] >>>>>> > ++ [[ -d /usr/local/share/votca/scripts/inverse ]] >>>>>> > ++ IFS=' >>>>>> > ' >>>>>> > ++ for var in '"$@"' >>>>>> > ++ [[ -z PERL5LIB ]] >>>>>> > ++ old_IFS=' >>>>>> > ' >>>>>> > ++ IFS=: >>>>>> > ++ for dir in '${!var}' >>>>>> > ++ [[ -z /usr/local/share/votca/scripts/inverse ]] >>>>>> > ++ [[ /usr/local/share/votca/scripts/inverse = *votca* ]] >>>>>> > ++ [[ -d /usr/local/share/votca/scripts/inverse ]] >>>>>> > ++ IFS=' >>>>>> > ' >>>>>> > ++ for var in '"$@"' >>>>>> > ++ [[ -z PYTHONPATH ]] >>>>>> > ++ old_IFS=' >>>>>> > ' >>>>>> > ++ IFS=: >>>>>> > ++ for dir in '${!var}' >>>>>> > ++ [[ -z '' ]] >>>>>> > ++ continue >>>>>> > ++ for dir in '${!var}' >>>>>> > ++ [[ -z /home/martin/gsd2xyz ]] >>>>>> > ++ [[ /home/martin/gsd2xyz = *votca* ]] >>>>>> > ++ continue >>>>>> > ++ for dir in '${!var}' >>>>>> > ++ [[ -z /usr/local/share/votca/scripts/inverse ]] >>>>>> > ++ [[ /usr/local/share/votca/scripts/inverse = *votca* ]] >>>>>> > ++ [[ -d /usr/local/share/votca/scripts/inverse ]] >>>>>> > ++ IFS=' >>>>>> > ' >>>>>> > + do_iterations= >>>>>> > + waittime=10 >>>>>> > + unset CSGXMLFILE CSGENDING CSGDEBUG >>>>>> > + shopt -s extglob >>>>>> > + [[ -debug != --debug ]] >>>>>> > + [[ debug = --debug ]] >>>>>> > + case $1 in >>>>>> > + export CSGDEBUG=yes >>>>>> > + CSGDEBUG=yes >>>>>> > + shift >>>>>> > + [[ -options != --options ]] >>>>>> > + [[ options = --options ]] >>>>>> > + case $1 in >>>>>> > + CSGXMLFILE=settings.xml >>>>>> > + [[ -f settings.xml ]] >>>>>> > ++ globalize_file settings.xml >>>>>> > ++ [[ -z settings.xml ]] >>>>>> > ++ [[ -f settings.xml ]] >>>>>> > ++ local dir >>>>>> > ++ [[ settings.xml = settings.xml ]] >>>>>> > ++ dir=. >>>>>> > +++ globalize_dir . >>>>>> > +++ [[ -z . ]] >>>>>> > +++ [[ -d . ]] >>>>>> > +++ cd . >>>>>> > +++ pwd >>>>>> > ++ echo /home/martin/votca/csg-tutorials/spce/ibi_lammps/settings.xml >>>>>> > + export >>>>>> > CSGXMLFILE=/home/martin/votca/csg-tutorials/spce/ibi_lammps/settings.xml >>>>>> > + >>>>>> > CSGXMLFILE=/home/martin/votca/csg-tutorials/spce/ibi_lammps/settings.xml >>>>>> > + shift 2 >>>>>> > + [[ '' != '' ]] >>>>>> > + [[ -z /home/martin/votca/csg-tutorials/spce/ibi_lammps/settings.xml >>>>>> > ]] >>>>>> > + [[ '' = \c\l\e\a\n ]] >>>>>> > + enable_logging >>>>>> > + local log >>>>>> > + [[ -z '' ]] >>>>>> > ++ csg_get_property cg.inverse.log_file >>>>>> > Terminated >>>>>> > >>>>>> > >>>>>> > Am Mittwoch, 22. August 2018 14:32:26 UTC+2 schrieb Christoph Junghans: >>>>>> >> >>>>>> >> 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. >>>>>> >>>>>> >>>>>> >>>>>> -- >>>>>> 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. > > -- > 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.
