Ok, I got it, this error has already been fixed in the development version: <https://code.google.com/p/votca/source/detail?repo=csg&r=fb38b0f8f93f539432e85ce3cb7f8687295eb24b> but not the stable version, I backported it: <https://code.google.com/p/votca/source/detail?r=cf1d3b66d1fd9f1327e203400418c3ac293cfe98&name=stable&repo=csg>
See here on how to install it: <https://code.google.com/p/votca/wiki/Installing#Update> Christoph 2015-08-19 3:33 GMT-06:00 David Rosenberger <[email protected]>: > 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]>: >> > 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 >> > >> > -- >> > 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 http://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 http://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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
