UPD: with the newest version of tutorial and dump format instead of xyz it works! So please disregard the question above.
On Tuesday, June 24, 2014 1:44:46 AM UTC+2, Vitalie Botan wrote: > > Hi Christoph, > > Thanks for your reply, although I got to follow it only now (vacation > time, sorry), it worked with the dev version of VOTCA. Anyway, I have > another problem: on the 2nd iteration step of the SPCE tutorial lammps > quits with the following error: > > ERROR on proc 0: Pair distance < table inner cutoff > (../pair_table_omp.cpp:129) > > Callstack: > /opt/votca/share/votca/scripts/inverse/inverse.sh - linenumber 243 > do_external - linenumber 175 in > /opt/votca/share/votca/scripts/inverse/functions_common.sh > /opt/votca/share/votca/scripts/inverse/run_genericsim.sh - > linenumber 47 > critical - linenumber 4 (see 'csg_call --cat function > critical') > die - linenumber 2 (see 'csg_call --cat function die') > > I have decreased the table_begin value to 0.10 and table_bins to 0.001 in > the settings xml in order to start IBI, but it failed again with exactly > the same error, now on the step 23. Any ideas? > > Best, > Vitalie > On Wednesday, June 4, 2014 4:17:55 PM UTC+2, Christoph Junghans wrote: >> >> Hi, >> >> 2014-06-04 7:14 GMT-06:00 Vitalie Botan <[email protected]>: >> > Dear all, >> > >> > I am trying to run ibi_lammps tutorial, but the script throws the >> following >> > error: >> > >> > ERROR: >> > source_wrapper: Could not get any script from tags 'functions' 'lammps' >> > >> > Do you have any clues what does it mean? >> > Googled for this error, but unfortunately without success. >> > Votca was installed from the opensuse Education repository and a serial >> > lammps version is in the /usr/local/bin folder. >> Basically it means the above version of VOTCA doesn't support LAMMPS >> as a simulation back-end. >> The VOTCA version on OpenSuse Education is 1.2.3, but you will need >> 1.3-dev to work with LAMMPS: >> <https://code.google.com/p/votca/wiki/Installing#Development_Version> >> >> Cheers, >> >> Christoph >> >> > Best, >> > Vitalie >> > >> > On Wednesday, September 18, 2013 10:46:14 PM UTC+2, Scott Sides wrote: >> >> >> >> Christoph, >> >> >> >> I'd like to run the propane example with lammps (I've managed to >> get >> >> the spce example running and its very informative). >> >> I've looked at the lammpsreader.cc page you've listed in other posts. >> I >> >> was wondering if you could give a quick outline of steps >> >> needed to bring the propane example up to speed with lammps. >> >> >> >> >> >> thanks, >> >> Scott W Sides (NREL) >> >> >> > -- >> > 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. >> >> >> >> -- >> 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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
