On Monday, July 23, 2018 at 3:17:49 PM UTC+1, Christoph Junghans wrote:
>
> On Mon, Jul 23, 2018 at 7:41 AM, 'Andrey Brukhno' via votca
> <[email protected] <javascript:>> wrote:
> > In this case, it's not an error message which is lost ;) Why does it go
> to
> > stderr at all?
> The code has the reason right there:
> #print this message to stderr because $(critical something) is used very
> often
>
> > Moreover, if I try to run the iteration a second time, everything
> including
> > errors is reported back
> Well that is good, nevertheless we just spend 5 E-Mails back and
> forth, hunting down a bug you introduced yourself.
> And I now recall you made that change to filter gromacs "Read frame
> XXX" message, which is fixed when using a newer gromacs version
> (>=2016.3), see:
>
> https://github.com/votca/csg/commit/155eb770873a6f65bac372c9f8c5efc9f3a4be75
>
> >
> > Anyway, my primary issue is not about messages, but to make it work
> > correctly for distributions.
> Like I said in the other email if section 7.3.2 is right, a mapping
> file might be needed only for IMC, but even that I think is not true
> anymore in v1.3.1.
> So you need to figure out, which exclusions you want to read the ones
> from the mapping file or the ones the tpr.
> For the former specify a mapping file or the latter don't.
>
> And then you can use csg_dump with or without --cg option to check the
> exclusions!
> $ csg_dump --top topol.tpr --excl
> or
> $ csg_dump --top topol.tpr --excl --cg mapping.xml.
>
> Christoph
>
Well, I can of course, but v1.4.1 does not use any special rdf.topol tag
(so I have to introduce it myself):
sim_prog="$(csg_get_property cg.inverse.program)"
topol=$(csg_get_property cg.inverse.$sim_prog.topol)
[[ -f $topol ]] || die "${0##*/}: topol file '$topol' not found, possibly
you have to add it to cg.inverse.filelist"
traj=$(csg_get_property cg.inverse.$sim_prog.traj)
[[ -f $traj ]] || die "${0##*/}: traj file '$traj' not found"
equi_time="$(csg_get_property cg.inverse.$sim_prog.equi_time)"
if [[ ${CSG_RUNTEST} ]] && csg_calc "$equi_time" ">" "0"; then
msg --color blue --to-stderr "Automatically setting equi_time to 0,
because CSG_RUNTEST was set"
equi_time=0
fi
first_frame="$(csg_get_property cg.inverse.$sim_prog.first_frame)"
tasks=$(get_number_tasks)
msg "Calculating IMC statistics using $tasks tasks"
if is_done "imc_analysis"; then
echo "IMC analysis is already done"
else
#copy+resample all target dist in $this_dir
for_all "non-bonded bonded" do_external resample target
'$(csg_get_interaction_property inverse.target)'
'$(csg_get_interaction_property name).dist.tgt'
critical csg_stat --do-imc --options "$CSGXMLFILE" --top "$topol" --trj
"$traj" --begin $equi_time --first-frame $first_frame --nt $tasks
mark_done "imc_analysis"
fi
>
> >
> > Andrey
> >
> > On Monday, July 23, 2018 at 2:33:44 PM UTC+1, Christoph Junghans wrote:
> >>
> >> On Mon, Jul 23, 2018 at 7:28 AM, 'Andrey Brukhno' via votca
> >> <[email protected]> wrote:
> >> > Christoph,
> >> >
> >> > I think I figured why there is no log msg for critical csg_stat in
> >> > calc_rdfgeneric.sh.
> >> > The fact is I override the inverse.sh script with the one having this
> >> > (to
> >> > avoid all the frame numbers when reading trajectory files):
> >> >
> >> > log="${PWD}/${log##*/}"
> >> > export CSGLOG="$log"
> >> > if [[ -f $CSGLOG ]]; then
> >> > exec 3>&1 4>&2 >> "$CSGLOG" 2>&1
> >> > echo -e "\n\n##################################"
> >> > # echo "# Appending to existing logfile #"
> >> > echo "# Appending to logfile (+errors) #"
> >> > echo -e "##################################\n\n"
> >> > msg --color blue "Appending to existing logfile (+errors)
> >> > ${CSGLOG##*/}"
> >> > else
> >> > exec 3>&1 4>&2 >> "$CSGLOG" 2>/dev/null
> >> > echo -e "\n\n##################################"
> >> > echo "# Creating new logfile (-errors) #"
> >> > echo -e "##################################\n\n"
> >> > msg "For a more verbose log see: ${CSGLOG##*/} (or
> >> > csg_inverse.log)"
> >> > fi
> >> >
> >> > This worked before and did not affect the workflow.
> >> Glad, you found it and it is not VOTCA's original code.
> >> I remember now that you did this modification for a reason, which I
> >> didn't like exactly because error message will get lost.
> >>
> >> Anyhow, well in conclusion if you send the errors to dev/null, you
> >> won't see some messages (like critical) in the log file.
> >>
> >> Christoph
> >> >
> >> > Andrey
> >> >
> >> > On Mon, Jul 23, 2018 at 1:50 PM, Christoph Junghans <
> [email protected]>
> >> > wrote:
> >> >>
> >> >> On Mon, Jul 23, 2018 at 6:46 AM, 'Andrey Brukhno' via votca
> >> >> <[email protected]> wrote:
> >> >> > Sorry, I forgot - below is the output of `grep critical
> inverse.log'
> >> >> > for
> >> >> > one
> >> >> > iteration:
> >> >> >
> >> >> > Running critical command 'gmx grompp -n index.ndx -f grompp.mdp -p
> >> >> > topol.top
> >> >> > -o topol.tpr -c conf.gro'
> >> >> > Running critical command 'gmx grompp -n index.ndx -f grompp.mdp -p
> >> >> > topol.top
> >> >> > -o topol.tpr -c conf.gro'
> >> >> > Running critical command 'gmx grompp -n index.ndx -f grompp.mdp -p
> >> >> > topol.top
> >> >> > -o topol.tpr -c conf.gro'
> >> >> > Running critical command 'gmx grompp -n index.ndx -f grompp.mdp -p
> >> >> > topol.top
> >> >> > -o topol.tpr -c conf.gro'
> >> >> > Running critical command 'mpirun -n 4 mdrun_mpi -s topol.tpr -c
> >> >> > confout.gro
> >> >> > -o traj.trr -x traj.xtc -cpi state.cpt -maxh 47.8289 -multidir
> sim_0
> >> >> > sim_1
> >> >> > sim_2 sim_3 -tablep table.xvg -tableb table_b1.xvg table_b2.xvg
> >> >> > table_b3.xvg
> >> >> > table_b4.xvg table_b5.xvg table_a1.xvg table_a2.xvg table_a3.xvg
> >> >> > table_a4.xvg table_a5.xvg table_d1.xvg table_d2.xvg table_d3.xvg
> >> >> > table_d4.xvg table_d5.xvg table_d6.xvg'
> >> >> > Doing: critical csg_stat --nt 4 --options
> >> >> >
> >> >> >
> >> >> >
> /home/andrey/Work/Models/DOPC-long-wtip4p-new/ibi-Rc1.65nm-freeN-dihs_CG-fits1-151cNT/dopc_cg-int-map11.xml
>
>
> >> >> > --top topol-rdf.tpr --trj traj.xtc --begin 0 --first-frame 0
> >> >> > --block-length
> >> >> > 1000000 --ext dist.block --cg
> >> >> >
> >> >> >
> >> >> >
> /home/andrey/Work/Models/DOPC-long-wtip4p-new/ibi-Rc1.65nm-freeN-dihs_CG-fits1-151cNT/dopc_cg-map11.xml;
>
>
> >> >> >
> >> >> > As you can see, the only mention of `critical csg_stat' is due to
> my
> >> >> > addition of echo.
> >> >> Well, the other lines with "Running critical command" show that the
> >> >> logging actually works.
> >> >> Did you overload calc_rdf_generic.sh with your own version?
> >> >> Otherwise, I would say your installation is bourked up.
> >> >>
> >> >> Christoph
> >> >> >
> >> >> > Andrey
> >> >> >
> >> >> > On Monday, July 23, 2018 at 1:17:32 PM UTC+1, Christoph Junghans
> >> >> > wrote:
> >> >> >>
> >> >> >> On Mon, Jul 23, 2018 at 2:39 AM, 'Andrey Brukhno' via votca
> >> >> >> <[email protected]> wrote:
> >> >> >> >
> >> >> >> > On Mon, Jul 23, 2018 at 2:22 AM, Christoph Junghans
> >> >> >> > <[email protected]>
> >> >> >> > wrote:
> >> >> >> >>
> >> >> >> >> On Sun, Jul 22, 2018 at 1:27 PM, 'Andrey Brukhno' via votca
> >> >> >> >> <[email protected]> wrote:
> >> >> >> >> > Thanks for your reply Christoph.
> >> >> >> >> >
> >> >> >> >> > I did check it, but inverse.log does not contain sufficient
> >> >> >> >> > info,
> >> >> >> >> > see
> >> >> >> >> > the
> >> >> >> >> > extract below.
> >> >> >> >> > I will be investigating it further to make sure I did not do
> >> >> >> >> > anything
> >> >> >> >> > stupid
> >> >> >> >> > myself, although I haven't changed much for the test
> iteration
> >> >> >> >> > except
> >> >> >> >> > recompiling the tpr files for the newer version of Gromacs).
> >> >> >> >> The " rdf calculation is already done" tells me that this is
> not
> >> >> >> >> a
> >> >> >> >> run
> >> >> >> >> from scratch.
> >> >> >> >> Try a fresh run, because some chance in the xml don't get
> >> >> >> >> populated
> >> >> >> >> until the next iteration step.
> >> >> >> >> And grep for "csg_stat" (not rdf), you should see actually
> >> >> >> >> command,
> >> >> >> >> which got run, e.g.:
> >> >> >> >> "Running critical command 'csg_stat --nt 4 --options
> settings.xml
> >> >> >> >> --top topol.tpr --trj traj.xtc --begin 20 --first-frame 0' "
> >> >> >> >> From that you can see if all the options are read as excepted.
> >> >> >> >>
> >> >> >> >
> >> >> >> > I knew you were going to say this...
> >> >> >> > As a matter of fact, there is no such message from
> >> >> >> > calc_rdf_generic.sh,
> >> >> >> > but
> >> >> >> > instead:
> >> >> >> >
> >> >> >> > msg "Calculating rdfs with csg_stat using $tasks tasks"
> >> >> >> > critical csg_stat --nt $tasks --options "$CSGXMLFILE" --top
> >> >> >> > "$topol"
> >> >> >> > --trj
> >> >> >> > "$traj" --begin $equi_time --first-frame $first_frame
> >> >> >> > ${error_opts}
> >> >> >> > ${maps:+--cg ${maps}}
> >> >> >> > mark_done "rdf_calculation${suffix}"
> >> >> >> Well the "critical" function includes the print statement:
> >> >> >> critical() {
> >> >> >> [[ $quiet = "no" ]] && echo "Running critical command '$*'" >&2
> >> >> >> "$@" || die "${FUNCNAME[0]}: '$*' failed"
> >> >> >> }
> >> >> >> So I am not sure when that got lost in your case.
> >> >> >> >
> >> >> >> > so I had to add this after the msg and before the csg_stat
> call:
> >> >> >> > echo "Doing: critical csg_stat --nt $tasks --options
> >> >> >> > "$CSGXMLFILE"
> >> >> >> > --top
> >> >> >> > "$topol" --trj "$traj" --begin $equi_time --first-frame
> >> >> >> > $first_frame
> >> >> >> > ${error_opts} ${maps:+--cg ${maps}}"
> >> >> >> >
> >> >> >> > This shows me that topol-rdf.tpr is actually used (extract from
> >> >> >> > inverse.log):
> >> >> >> >
> >> >> >> > Make update for ibi
> >> >> >> > Calculating rdfs with csg_stat using 4 tasks
> >> >> >> > Doing: critical csg_stat --nt 4 --options
> >> >> >> >
> >> >> >> >
> >> >> >> >
> >> >> >> >
> /home/andrey/Work/Models/DOPC-long-wtip4p-new/ibi-Rc1.65nm-freeN-dihs_CG-fits1-151cT/dopc_cg-int-map11.xml
>
>
> >> >> >> > --top topol-rdf.tpr --trj traj.xtc --begin 0 --first-frame 0
> >> >> >> > --block-length
> >> >> >> > 1000000 --ext dist.block --cg
> >> >> >> >
> >> >> >> >
> >> >> >> >
> >> >> >> >
> /home/andrey/Work/Models/DOPC-long-wtip4p-new/ibi-Rc1.65nm-freeN-dihs_CG-fits1-151cT/dopc_cg-map11.xml;
>
>
> >> >> >> > begin to calculate distribution functions
> >> >> >> >
> >> >> >> > However, the distributions are still wrong, and I am lost now
> as
> >> >> >> > to
> >> >> >> > which
> >> >> >> > program to blame (again all the initial files are the same as
> in
> >> >> >> > my
> >> >> >> > previous
> >> >> >> > iteration).
> >> >> >> > I compared the outputs of `gmx dump topol-rdf.tpr' and `gmx
> dump
> >> >> >> > topol.tpr'
> >> >> >> > generated with the new Gromacs and everything seems alright,
> the
> >> >> >> > relevant
> >> >> >> > differences in exclusion lists are there.
> >> >> >> > The problem is also that the original calculation was done on a
> >> >> >> > cluster
> >> >> >> > more
> >> >> >> > than a year ago, so I cannot reproduce exactly all the
> >> >> >> > installation
> >> >> >> > setup,
> >> >> >> > not on my desktop anyway. But I know that those calculations
> were
> >> >> >> > correct
> >> >> >> > and well converged.
> >> >> >> >
> >> >> >> > So something should have changed somewhere within the newly
> >> >> >> > installed
> >> >> >> > Gromacs/VOTCA combination.
> >> >> >> You can see what VOTCA has with:
> >> >> >> csg_dump --top topol-rdf.tpr --cg dopc_cg-map11.xml
> >> >> >>
> >> >> >> Remember, if you are using a mapping file ("--cg" option)
> exclusions
> >> >> >> from the topology file are ignored and the ones from the mapping
> >> >> >> file
> >> >> >> are used instead.
> >> >> >>
> >> >> >> Christoph
> >> >> >> >
> >> >> >> > Andrey
> >> >> >> >
> >> >> >> >> Christoph
> >> >> >> >> >
> >> >> >> >> > Andrey
> >> >> >> >> > -----
> >> >> >> >> > $ grep rdf inverse.log
> >> >> >> >> > ...
> >> >> >> >> > cp_from_main_dir: 'grompp.mdp* topol.top* topol-rdf.tpr
> >> >> >> >> > table_??.xvg
> >> >> >> >> > index.ndx* conf.gro*'
> >> >> >> >> > cp_from_main_dir: 'grompp.mdp* topol.top* topol-rdf.tpr
> >> >> >> >> > table_??.xvg
> >> >> >> >> > index.ndx* conf.gro*'
> >> >> >> >> > cp_from_main_dir: 'grompp.mdp* topol.top* topol-rdf.tpr
> >> >> >> >> > table_??.xvg
> >> >> >> >> > index.ndx* conf.gro*'
> >> >> >> >> > cp_from_main_dir: 'grompp.mdp* topol.top* topol-rdf.tpr
> >> >> >> >> > table_??.xvg
> >> >> >> >> > index.ndx* conf.gro*'
> >> >> >> >> > cp_from_main_dir: 'grompp.mdp* topol.top* topol-rdf.tpr
> >> >> >> >> > table_??.xvg
> >> >> >> >> > index.ndx* conf.gro*'
> >> >> >> >> > ‘sim_0/topol-rdf.tpr’ -> ‘./topol-rdf.tpr’
> >> >> >> >> > Calculating rdfs with csg_stat using 4 tasks
> >> >> >> >> > Calculating average rdfs and its errors for interaction
> TCH-TCH
> >> >> >> >> > rdf calculation is already done
> >> >> >> >> > Calculating average rdfs and its errors for interaction
> TCH-TCO
> >> >> >> >> > rdf calculation is already done
> >> >> >> >> > Calculating average rdfs and its errors for interaction
> TCO-TCO
> >> >> >> >> > rdf calculation is already done
> >> >> >> >> > Calculating average rdfs and its errors for interaction
> TCH-PO
> >> >> >> >> > rdf calculation is already done
> >> >> >> >> > Calculating average rdfs and its errors for interaction
> TCH-NH
> >> >> >> >> > rdf calculation is already done
> >> >> >> >> > Calculating average rdfs and its errors for interaction
> TCO-PO
> >> >> >> >> > rdf calculation is already done
> >> >> >> >> > Calculating average rdfs and its errors for interaction
> TCO-NH
> >> >> >> >> > rdf calculation is already done
> >> >> >> >> > Calculating average rdfs and its errors for interaction
> PO-PO
> >> >> >> >> > rdf calculation is already done
> >> >> >> >> > Calculating average rdfs and its errors for interaction
> PO-NH
> >> >> >> >> > rdf calculation is already done
> >> >> >> >> > Calculating average rdfs and its errors for interaction
> NH-NH
> >> >> >> >> >
> >> >> >> >> >
> >> >> >> >> >
> >> >> >> >> > On Sun, Jul 22, 2018 at 1:26 PM, Christoph Junghans
> >> >> >> >> > <[email protected]>
> >> >> >> >> > wrote:
> >> >> >> >> >>
> >> >> >> >> >> On Sat, Jul 21, 2018 at 9:01 PM, 'Andrey Brukhno' via votca
> >> >> >> >> >> <[email protected]> wrote:
> >> >> >> >> >> > Hello,
> >> >> >> >> >> >
> >> >> >> >> >> > I encountered a very strange (looks like legacy) issue
> with
> >> >> >> >> >> > v1.4.1.
> >> >> >> >> >> > In my earlier IBI iterations (with v1.3) I normally used
> >> >> >> >> >> > special
> >> >> >> >> >> > topol-rdf.tpr which was different from normal CG
> simulation
> >> >> >> >> >> > topol.tpr
> >> >> >> >> >> > by
> >> >> >> >> >> > not
> >> >> >> >> >> > including the intra-molecular pairs in the RDF stats
> (done
> >> >> >> >> >> > by
> >> >> >> >> >> > csg_stat).
> >> >> >> >> >> > I
> >> >> >> >> >> > wanted to make sure my previous results are reproduced by
> >> >> >> >> >> > v1.4.1,
> >> >> >> >> >> > so
> >> >> >> >> >> > copied
> >> >> >> >> >> > all the initialisation files into a new directory and
> tried
> >> >> >> >> >> > to
> >> >> >> >> >> > run
> >> >> >> >> >> > once
> >> >> >> >> >> > again. After the very first iteration I checked the
> obtained
> >> >> >> >> >> > RDFs
> >> >> >> >> >> > and
> >> >> >> >> >> > they
> >> >> >> >> >> > were all wrong - corresponding to normal topol.tpr
> >> >> >> >> >> > (including
> >> >> >> >> >> > intra-pairs)
> >> >> >> >> >> > and not topol-rdf.tpr (excluding intra-pairs)!
> >> >> >> >> >> >
> >> >> >> >> >> > I guess there might have been changes made to locations
> or
> >> >> >> >> >> > names
> >> >> >> >> >> > of
> >> >> >> >> >> > tags
> >> >> >> >> >> > in
> >> >> >> >> >> > settings.xml between the VOTCA versions, but I could not
> >> >> >> >> >> > identify
> >> >> >> >> >> > those
> >> >> >> >> >> > changes by referring to the most recent manual (both
> v1.4.1
> >> >> >> >> >> > and
> >> >> >> >> >> > development
> >> >> >> >> >> > versions).
> >> >> >> >> >> >
> >> >> >> >> >> > Below is the relevant extract from my settings.xml file.
> >> >> >> >> >> >
> >> >> >> >> >> > Any clue, hint, advice are most welcome!
> >> >> >> >> >> We haven't changes any tags in IBI since v1.4.1 and the
> >> >> >> >> >> special
> >> >> >> >> >> topology for IBI can be set by
> >> >> >> >> >> cg.inverse.<sim_prog>.rdf.topol,
> >> >> >> >> >> which
> >> >> >> >> >> you did below.
> >> >> >> >> >> You could try "grep csg_stat inverse.log" to figure out if
> the
> >> >> >> >> >> right
> >> >> >> >> >> topology got appended to the command line of csg_stat.
> >> >> >> >> >>
> >> >> >> >> >> Christoph
> >> >> >> >> >> >
> >> >> >> >> >> > Thanks in advance.
> >> >> >> >> >> > Andrey
> >> >> >> >> >> >
> >> >> >> >> >> > -----------
> >> >> >> >> >> > <gromacs>
> >> >> >> >> >> > <grompp>
> >> >> >> >> >> > <bin>gmx grompp</bin>
> >> >> >> >> >> > <!--opts></opts-->
> >> >> >> >> >> > </grompp>
> >> >> >> >> >> > <mdrun>
> >> >> >> >> >> > <!--command>grmx-vtc-rerun.sh</command-->
> >> >> >> >> >> > <!--command>mpirun -lsf mdrun_mpi</command-->
> >> >> >> >> >> > <!--opts>-multidir sim_0 sim_1 sim_2
> sim_3</opts-->
> >> >> >> >> >> > <command>mpirun -n 4 mdrun_mpi</command>
> >> >> >> >> >> > <opts>-multidir sim_0 sim_1 sim_2 sim_3 -tablep
> >> >> >> >> >> > table.xvg
> >> >> >> >> >> > -tableb
> >> >> >> >> >> > table_b?.xvg table_a?.xvg table_d?.xvg</opts>
> >> >> >> >> >> > </mdrun>
> >> >> >> >> >> > <!--mdrun><opts>-nt 2</opts></mdrun-->
> >> >> >> >> >> > <!-- trash so many frames at the beginning -->
> >> >> >> >> >> > <equi_time>0</equi_time>
> >> >> >> >> >> > <!-- grid for table*.xvg !-->
> >> >> >> >> >> > <table_bins>0.001</table_bins>
> >> >> >> >> >> > <!-- cut the potential at this value (gromacs bug)
> -->
> >> >> >> >> >> > <pot_max>10000</pot_max>
> >> >> >> >> >> > <!-- extend the tables to this value -->
> >> >> >> >> >> > <table_end>2.5</table_end>
> >> >> >> >> >> >
> <initial_configuration>maindir</initial_configuration>
> >> >> >> >> >> > <rdf>
> >> >> >> >> >> > <block_length><DESC>Length of the block for the
> >> >> >> >> >> > error
> >> >> >> >> >> > analysis</DESC>
> >> >> >> >> >> > 1000000
> >> >> >> >> >> > </block_length>
> >> >> >> >> >> > <map><DESC>Special mapping file for rdf
> calculations
> >> >> >> >> >> > needed
> >> >> >> >> >> > for
> >> >> >> >> >> > bonded interactions</DESC>
> >> >> >> >> >> > dopc_cg-map11.xml
> >> >> >> >> >> > </map>
> >> >> >> >> >> > <topol><DESC> Gromacs binary topol (tpr) file to
> be
> >> >> >> >> >> > used
> >> >> >> >> >> > for
> >> >> >> >> >> > csg_stat</DESC>
> >> >> >> >> >> > topol-rdf.tpr
> >> >> >> >> >> > </topol>
> >> >> >> >> >> > <with_errors>yes<DESC>calculate error on the rdf:
> >> >> >> >> >> > yes/no</DESC>
> >> >> >> >> >> > </with_errors>
> >> >> >> >> >> > </rdf>
> >> >> >> >> >> > </gromacs>
> >> >> >> >> >> > -----------
> >> >> >> >> >> >
> >> >> >> >> >> > --
> >> >> >> >> >> > 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 a
> >> >> >> >> >> topic
> >> >> >> >> >> in
> >> >> >> >> >> the
> >> >> >> >> >> Google Groups "votca" group.
> >> >> >> >> >> To unsubscribe from this topic, visit
> >> >> >> >> >>
> >> >> >> >> >>
> https://groups.google.com/d/topic/votca/l42VuhKqQb4/unsubscribe.
> >> >> >> >> >> To unsubscribe from this group and all its topics, 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 a
> topic
> >> >> >> >> in
> >> >> >> >> the
> >> >> >> >> Google Groups "votca" group.
> >> >> >> >> To unsubscribe from this topic, visit
> >> >> >> >>
> https://groups.google.com/d/topic/votca/l42VuhKqQb4/unsubscribe.
> >> >> >> >> To unsubscribe from this group and all its topics, 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.
> >> >>
> >> >>
> >> >>
> >> >> --
> >> >> Christoph Junghans
> >> >> Web: http://www.compphys.de
> >> >>
> >> >> --
> >> >> You received this message because you are subscribed to a topic in
> the
> >> >> Google Groups "votca" group.
> >> >> To unsubscribe from this topic, visit
> >> >> https://groups.google.com/d/topic/votca/l42VuhKqQb4/unsubscribe.
> >> >> To unsubscribe from this group and all its topics, 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] <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.
