With the update it works. Thanks a lot Christoph !
David Am Mittwoch, 19. August 2015 17:58:13 UTC+2 schrieb Christoph Junghans: > > 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] > <javascript:>>: > > 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] <javascript:>. > > To post to this group, send email to [email protected] > <javascript:>. > > 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.
