I do not modify the settings.xml. But I found that it did not work in the gromacs example in the tutorial. It gets the same error. I also found that if I compiled the code with DWITH_GMX=OFF, it works in the lammps example,but the csg_stat did not recognize the xtc format of the trajectory. So, I do not know why?
在 2015年6月17日星期三 UTC+8下午7:16:57，Christoph Junghans写道： > > > Am 17.06.2015 05:12 schrieb "Feng Huo" <[email protected] <javascript:>>: > > > > Hi, > > > > I have download the votca-dev code. Then I can test the lammps example. > But I have a trouble about the csg_stat. There are some errors as below: > > > > Running critical command 'csg_stat --nt 16 --options > /home/ylzhao/csg-tutorials/spce/ibi_lammps/settings.xml --top topol.xml > --trj traj.dump --begin 0 --first-frame 0' > > > > an error occurred: > > boost::bad_any_cast: failed conversion using boost::any_cast > > > > Could anyone can help me? > The conversion errors are usually triggered by typos in the XML files. Did > you change something from the original tutorial? Could you share the XML > files with us? > > Christoph > > > > Feng > > > > 在 2015年6月16日星期二 UTC+8下午11:03:15，Christoph Junghans写道： > >> > >> Hi, > >> > >> next time, please post your question to our mailing list > >> <[email protected]>, so that others can learn from it. > >> And it would help if you could please include the error message > >> generated by csg_inverse and a patch of your suggested modifications > >> to the inverse script and the lammps interface. > >> > >> Thanks, > >> > >> Christoph > >> > >> > >> 2015-06-16 8:45 GMT-06:00 Feng Huo <[email protected]>: > >> > > >> > Dear Junghans, > >> > > >> > I have download the votca.csg from the google code. I have compiled > the > >> > software, and it sounds very promising. But I have a little problem > about > >> > the interface for lammps. The csg.tutorials have some lammps > examples, but > >> > I did not run correctly. I found that the inverse scripts should be > modified. > >> > If you can give me some suggestions for the lammps interface, I would > be > >> > very appreciated. > >> > > >> > Thank you very much! > >> > > >> > Sincerely, > >> > > >> > Feng > >> > > >> > -- > >> > Dr. Feng Huo > >> > Group of Ionic Liquids Clean Process and Energy-saving > >> > Institute of Process Engineering > >> > Chinese Academy of Sciences > >> > Beijing 100190 > >> > China > >> > > >> > > >> > >> > >> > >> -- > >> 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. > -- 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.
