So I'm using VOTCA version 1.2.4 on a cluster where the bash version is
3.2.51.
If I run the command in my shell :
step_nr=1; scheme=( 0 0 1 ); echo $(( ( $step_nr - 1 ) % ${#scheme[@]} ))
I get 0 as an output (as expected)
If I run the propane example I get the same error.
The grep command for the propane/imc example gives the following:
Update potential A-A : no
Update potential B-B : no
Update potential A-B : no
David
Am Dienstag, 18. August 2015 23:13:16 UTC+2 schrieb Christoph Junghans:
>
> 2015-08-18 4:15 GMT-06:00 David Rosenberger <[email protected]
> <javascript:>>:
> > Dear VOTCA developers and users,
> >
> > I have tried to run IMC for a binary mixture
> > with update cycles. But instead of a cycle, no update is performed.
> > In the inverse.log file it is written:
> > /share/votca/scripts/inverse/imc_purify.sh: line 41: scheme: bad array
> > subscript
> >
> > Here is the part of the .xml file where I have defined the cycles
> >
> > <target>Ar-Ar_rdf.xvg</target>
> > <!-- update cycles -->
> > <do_potential>1 0 0</do_potential>
> > <post_update>smooth</post_update>
> > <post_update_options>
> > <smooth>
> > <iterations>2</iterations>
> > </smooth>
> > </post_update_options>
> >
> > For the other interactions it looks similar, just the order is changed
> from
> > 1 0 0 to 0 1 0 respectively to 0 0 1.
> > So in principle I just followed the tutorial for propane, which gives
> the
> > same error.
> >
> > Hope somebody can help me.
> I cannot reproduce this issue.
>
> What version of VOTCA are you using? (csg_call --version)
> And what version of bash have you installed? (bash --version)
> Can you try running the following command in your bash shell?
> step_nr=1; scheme=( 0 0 1 ); echo $(( ( $step_nr - 1 ) % ${#scheme[@]} ))
> (this is basically line 41 from imc_purify.sh) See if it works!
>
> Do the propane/imc example work for you?
> Can you check the log file? (grep Update.potential inverse.log)
>
> Christoph
>
> >
> > Best regards,
> > David
> >
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>
>
> --
> Christoph Junghans
> Web: http://www.compphys.de
>
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