After run $ bash -x `which csg_inverse` settings.xml
I've got this message: "bash: csg_inverse:: No such file or directory" I tried to set the path to the "csg_inverse" and gromacs directly in the "settings.xml" but it does not help. On Jun 7, 1:22 pm, Christoph Junghans <[email protected]> wrote: > 2011/6/7 chemistry <[email protected]>:> Under "nothing happens" I meant > that after execution the command > > $ csg_inverse settings.xml (I'm using version 1.1.1) > > I have message: "end". And I do not have any created dir (step_000) or > > files (like inverse.log...). > > Very strange! Please run > $ bash -x `which csg_inverse` settings.xml > and post the output. > > Cheers, > > Christoph > > > > > But when I'm using > > > $ csg_stat --top topol.tpr --trj traj.xtc --options settings.xml --cg > > propane.xml > > > for computing RDF's for propane it works with the same "settings.xml" > > file and I have created A-A.dist.new for A-A... > > Is it possible that I have some problem with a link to the gromacs and > > VOTCA cannot start iterative procedure? > > > Thanks a lot in advance. > > Sergio > > > On Jun 6, 10:56 am, Christoph Junghans <[email protected]> wrote: > >> Hi Sergio, > > >> can you be a bit more explicit, what (not) happens? > >> I quickly tested the propane tutorial: > >> $ pwd > >> $HOME/votca/src/tutorials/propane/ibi > >> $ csg_inverse --options settings.xml #for version 1.1 remove --options > >> For a more verbose log see: inverse.log > >> We are doing Method: ibi > >> Prepare (dir step_000) > >> Using initial guess from dist A-A.dist.tgt for A-A > >> ... > > >> It seems to work for me. > >> Which version are you using? (see csg_stat --help) > >> Which command did you execute to start ibi? > > >> Cheers, > > >> Christoph > > >> 2011/6/6 chemistry <[email protected]>: > > >> > Hello all!!! > > >> > I'm just started to use votca and at the moment I'm going threw the > >> > tutorial. But I've got some problem with IBI procedure. In general I > >> > understood what mean every parameter in the "setting.xml" file but I > >> > have a problem when I'm trying to submit the calculation: nothing > >> > happened. Can anyone tell me what exactly I may have missed in the > >> > standart "setting.xml" file for propane. I'll appreciate any advise, > >> > thanks a lot in advance! > > >> > Sergio > > >> > -- > >> > You received this message because you are subscribed to the Google > >> > Groups "votca" group. > >> > To post to this group, send email to [email protected]. > >> > To unsubscribe from this group, send email to > >> > [email protected]. > >> > For more options, visit this group > >> > athttp://groups.google.com/group/votca?hl=en. > > >> -- > >> Dr. Christoph Junghans > >> Votca Core Developer > > >> Web:http://www.votca.org > > > -- > > You received this message because you are subscribed to the Google Groups > > "votca" group. > > To post to this group, send email to [email protected]. > > To unsubscribe from this group, send email to > > [email protected]. > > For more options, visit this group > > athttp://groups.google.com/group/votca?hl=en. > > -- > Dr. Christoph Junghans > Votca Core Developer > > Web:http://www.votca.org -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
