2017-02-08 5:34 GMT-08:00 <[email protected]>: > Yes, insufficient disk space seems to be the problem. > > Another question: > Is it possible to perform force-matching using lammps dump files? Yes, if the dump file with the MD trajectory has forces csg_fmatch will read and use them: <https://github.com/votca/csg/blob/master/src/libcsg/modules/io/lammpsreader.cc#L218>
> I don't see a tutorial for this. I think Sikandar did that in the past and might be able to share some more details, but I think the only difference to the gromacs example is that you will need different trajectory and topology files. Christoph > If it is possible I'll appreciate any guidlines > > Thanks > Erez > > בתאריך יום שלישי, 7 בפברואר 2017 בשעה 16:32:43 UTC+2, מאת Christoph > Junghans: >> >> >> >> On Feb 7, 2017 01:28, <[email protected]> wrote: >> >> I removed the old VOTCA version and installed successfully the 1.5-dev >> version. >> Now the spce/ibi_lammps tutorial works; however at the 47th iteration the >> following error message appears: >> >> ERROR: >> critical: 'csg_stat --nt 4 --options >> /home/ereztamir/votca/bin/settings.xml --top topol.xml --trj traj.dump >> --begin 0 --first-frame 0' failed >> >> What is the meaning of this error? >> >> Attached is the inverse.log for more details >> >> The log says above the error message >> >> terminate called after throwing an instance of 'std::runtime_error' >> what(): Error: unexpected end of lammps file 'traj.dump' only 1133 >> atoms of 2180 read. >> >> So I guess the traj.dump of that step is corrupted! Did you ran out of >> disk space maybe? >> >> Christoph >> >> >> Thanks >> >> בתאריך יום שני, 6 בפברואר 2017 בשעה 17:45:45 UTC+2, מאת Christoph >> Junghans: >>> >>> >>> >>> On Feb 6, 2017 7:24 AM, <[email protected]> wrote: >>> >>> Hi Christoph, >>> Thank you for answering quickly. >>> .The VOTCA version is 1.2.4, seems like an old version. >>> >>> Yes, v1.2.4 is 2 years old. Currently is v1.4! >>> >>> This could be the problem? >>> How can I update it to the the current version? >>> >>> See here: >>> >>> https://github.com/votca/csg/wiki/Installing#from-source >>> >>> Christoph >>> >>> Thanks >>> Erez >>> >>> בתאריך יום שני, 6 בפברואר 2017 בשעה 16:13:58 UTC+2, מאת Christoph >>> Junghans: >>>> >>>> 2017-02-06 6:23 GMT-07:00 Erez Tamir <[email protected]>: >>>> > Dear votca usres, >>>> > >>>> > I'm trying to run votca-csg with LAMMPS, especially ibi_lammps >>>> > tutorial, and >>>> > always end with this error: >>>> > >>>> > ERROR: >>>> > source_wrapper: Could not get any script from tags 'functions' >>>> > 'lammps' >>>> > >>>> > I'm using Ubuntu 15.10 and lammps 15Mar2015 version. >>>> > First I installed votca using: sudo apt-get install votca-csg, updated >>>> > the >>>> > setting.xml file of the spce/ibi_lammps tutorial with the correct >>>> > lammps >>>> > command and run. This ended up with the above error. Then I searched a >>>> > solution in the votca forum and found a recommendation to install the >>>> > developmenet version, and so did (also installed all its dependencies) >>>> > via: >>>> > >>>> > <https://code.google.com/p/votca/wiki/Installing#Development_Version> >>>> We have moved to github, new information here: >>>> https://github.com/votca/csg/wiki/Installing#development-version >>>> >>>> > >>>> > Even after successful building of this votca vesion, the runs always >>>> > end >>>> > with the above error. >>>> > Would anyone help with this issue please? Should I update any other >>>> > file in >>>> > the tutorial? >>>> The Lammps tutorial should work with current version of VOTCA. >>>> >>>> Which version are you using? >>>> Run: >>>> $ csg_call --version >>>> >>>> Christoph >>>> > >>>> > Thanks, >>>> > Erez Tamir >>>> > IIT - Israel Institute of Technology >>>> > >>>> > -- >>>> > 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. >>> >>> >> -- >> 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]. > 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. 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