2015-08-18 4:15 GMT-06:00 David Rosenberger <[email protected]>:
> 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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