That is the issue Jakub is referring to: <https://github.com/votca/csg/pull/167> and the code change: <https://github.com/MrTheodor/csg/commit/51ce46f29fdb0bc651264bf00a44418961ebe0e4>
Tom, you could ask your HPC admin to apply that fix to 1.2.4 as well. Christoph 2015-12-07 7:52 GMT-08:00 Jakub Krajniak <[email protected]>: > Hi, > > AFAIR there was a bug in version < 1.3 which cause that only first molecule > type was used to generate exclusion lists. If HPC administrator could not > upgrade VOTCA the you have to install your own local copy (which is a pretty > straightforward procedure). > > Best, > Jakub > > On 7 December 2015 at 14:26, Tom <[email protected]> wrote: >> >> Hi, >> >> I've been doing IBI on a 50:50 mixture of octane and benzene (topology >> attached), and I've had problems calculating RDFs with Votca 1.2.4 on our >> HPC cluster, compared to using 1.3_rc1 on my own computer (see attached >> RDFs). The spikes in the RDF from 1.2.4 are at the coarse-grained bond >> length. All the input files are identical. >> >> I ran csg_dump --excl on both (see attached), and found that, in votca >> 1.2.4, I'm only getting exclusions for the first 100 octane molecules, while >> in votca 1.3_rc1, I'm getting exclusions for all the molecules. Since 1.2.4 >> is the only version installed on the HPC cluster, does anyone know of a way >> round this. >> >> Cheers, >> Tom >> >> -- >> 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. > > > -- > 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.
