On Friday, November 3, 2017 at 4:08:58 PM UTC-5, Christoph Junghans wrote: > > 2017-11-03 11:35 GMT-06:00 <[email protected] <javascript:>>: > > > > > > On Friday, November 3, 2017 at 7:49:29 AM UTC-5, Christoph Junghans > wrote: > >> > >> > >> > >> On Nov 2, 2017 8:32 PM, <[email protected]> wrote: > >> > >> Hello, > >> > >> I am trying to use csg_call to convert the potentials in a certain step > to > >> lammps format. This is causing an infinite loop in the terminal I issue > the > >> command in. > >> This is the command: csg_call --options settings.xml --ia-type > non-bonded > >> --ia-name C-CG convert_potential lammps --clean C-CG.pot.cur > >> C-CG.table.votca.xvg > >> > >> Can you attach your two input files? > >> > >> Christoph > > > > Yes sure.Please find them attached. > $ csg_call --options settings.xml --ia-type non-bonded --ia-name C-CG > convert_potential lammps --clean C-CG.pot.cur C-CG.table.votca.xvg > Works perfectly for me with ae71293febcbd4f03bd64b576a2933c46b007f83! > Did you modify VOTCA or what version are you using? > > But one thing is strange, your settings.xml should say: > <program>gromacs</program> > if you want to convert to lammps, it should be: > <program>lammps</program> > > Christoph > Thanks Christoph. I modified one script in VOTCA, but it is not related to potential computation. I updated my votca version to the most recent one. This fixed the infinite loop issue. On the other hand I changed the program to lammps to convert the potential and it worked! I originally had gromacs there because I do the optimization using gromacs, but then use Lammps to run a different simulation using the final potentials.
Best, Nabil > >> > >> I tried an older version of votca and it did not have this problem > >> although I issued the same command. > >> What can be the problem? > >> Thanks, > >> Nabil > >> > >> -- > >> 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 https://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] <javascript:>. > > To post to this group, send email to [email protected] > <javascript:>. > > Visit this group at https://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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
