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] <javascript:>>:
>
> > 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)
> >>
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>
> --
> Christoph Junghans
> Web: http://www.compphys.de
>
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