2016-05-05 12:41 GMT-06:00 Emilio Ruiz <[email protected]>: > It worked! Thanks a lot! Does that mean that I should never change this > value (<initial_configuration>maindir</initial_configuration>) even if I'm > using other systems/files/etc.? Like the documentation says, only the keywords "maindir", "laststep" and "nowhere" are supported. It really depends on what you want to do if "maindir" or "laststep" is more suitable.
> Also, why is spce.dump needed? spce.dump is needed for the topology setup, as it serves a basis in topol.xml. Problem is that VOTCA can only read dump files, but LAMMPS needs a data file to setup in spce.in and hence you need a dump and a data even if the content is redundant! > Does it have > an equivalent function to the initial target distribution? No. Christoph > > Emilio > > El miércoles, 4 de mayo de 2016, 0:35:11 (UTC+2), Christoph Junghans > escribió: >> >> 2016-05-03 13:01 GMT-06:00 Emilio Ruiz <[email protected]>: >> > Thanks for replying! >> > >> > I'm using version 1.4-dev gitid: c825a67, the last lines of inverse.log >> > talk >> > about an error: >> > >> > initialize_step_genericsim.sh: initial_configuration 'folder' not >> > implemented >> > >> > Folder is where I downloaded the files from the spce tutorial. I've >> > checked >> > that that script is present in the same folder as csg_inverse.sh, should >> > it >> > be somewhere else? >> It seems you have modified the settings.xml file. >> However the initial_configuration only support "maindir", "laststep" >> and "nowhere". >> (see page 55 of the manual <doc.votca.org/manual.pdf>) >> >> I would first try to run a vanilla test case to test your installation. >> >> Christoph >> > >> > El martes, 3 de mayo de 2016, 19:20:52 (UTC+2), Christoph Junghans >> > escribió: >> >> >> >> > On 5/3/16, 10:23, "Jose Emilio Ruiz Navarro" <[email protected]> >> >> > wrote: >> >> > >> >> >>Hello, >> >> >> >> >> >>I'm using one of the csg tutorials >> >> >>(https://github.com/votca/csg-tutorials/tree/master/spce/ibi_lammps) >> >> >> for >> >> >>my masters thesis, but when I run it I just get a single line in the >> >> >>terminal saying "Terminated" and nothing happens. I downloaded all >> >> >> the >> >> >>files in that folder and LAMMPS works correctly when I use it (maybe >> >> >>VOTCA can't run it properly?). Other VOTCA programs like >> >> >> csg_boltzmann >> >> >>work just fine so I guess they were properly compiled. Am I missing >> >> >>something? Could you help me, please? >> >> Welcome! >> >> >> >> Try the following things: >> >> 0.) Which version of VOTCA are you using? (see csg_call --version) >> >> 1.) Have a look at the last 100 lines of the log file (usually >> >> inverse.log). What does it say? >> >> 2.) You can go into step_001 and run the simulation manually to see >> >> what happens. >> >> $ cd step_001 >> >> $ lmp -in spce.in >> >> >> >> Cheers, >> >> >> >> Christoph >> >> >> >> >> >> >> >>Best, >> >> >> >> >> >>Emilio R >> >> > >> >> >> >> >> >> >> >> -- >> >> 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. >> >> >> >> -- >> 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. -- 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.
