2014-12-05 7:45 GMT-07:00 Vitalie Botan <[email protected]>: > Indeed, it scaled the step as well, changing to radians resolves this > problem. However, there is another one I discovered today when trying to run > the following command: > > csg_call --options settings.xml rdf pot A-A.dist.new A_A.pot > > ERROR: > source_wrapper: Could not get any script from tags 'rdf' 'pot' > Details can be found above > > The script itself is in the usual location. Any ideas? I am not quite sure what you want to achieve with that call.
I guess what you want is $ csg_call dist invert see $ csg_call dist invert --help and $ csg_call -l for all possible calls. Christoph > > --Vitalie > > On Thursday, December 4, 2014 5:27:57 PM UTC+1, Christoph Junghans wrote: >> >> 2014-12-04 8:21 GMT-07:00 Vitalie Botan <[email protected]>: >> > Hi Christoph, >> > >> > It looks there is a problem with the angle potential routine, it fails >> > with >> > the following error: >> > >> > ERROR: >> > do_external: subscript >> > /opt/votca/share/votca/scripts/inverse/table_extrapolate.pl --function >> > linear --avgpoints 3 --region leftright ABB.pot.smooth.lQm2b >> > ABB.pot.extrapol.CUPup >> > (from tags table extrapolate) failed >> > For details see the logfile >> > >> > I searched the log file and found a command, which could cause this >> > error: >> > >> > Running subscript 'potential_to_lammps.sh ABB.extra.pot ABB.bonded.pot' >> > (from tags convert_potential lammps) dir >> > /opt/votca/share/votca/scripts/inverse >> > Convert ABB.extra.pot to ABB.bonded.pot >> > Running critical command 'sed -n s/.*cg_bonded\.\([^[:space:]]*\) >> > .*/\1/p' >> > Running critical command 'mktemp ABB.pot.scale.XXXXX' >> > Running subscript 'table_linearop.pl --on-x ABB.extra.pot >> > ABB.pot.scale.d4RZ0 57.2957795 0' (from tags table linearop) dir >> > /opt/votca/share/votca/scripts/inverse >> > table_linearop.pl: ABB.extra.pot to ABB.pot.scale.d4RZ0 with x' = >> > 57.2957795*x + 0 >> > Running critical command 'mktemp ABB.pot.smooth.XXXXX' >> > Running critical command 'csg_resample --in ABB.pot.scale.d4RZ0 --out >> > ABB.pot.smooth.lQm2b --grid 0:114.592:180' >> > Running critical command 'mktemp ABB.pot.extrapol.XXXXX' >> > Running subscript 'potential_extrapolate.sh --type angle >> > ABB.pot.smooth.lQm2b ABB.pot.extrapol.CUPup' (from tags potential >> > extrapolate) dir /opt/votca/share/votca/scripts/inverse >> > Extrapolate ABB.pot.smooth.lQm2b to ABB.pot.extrapol.CUPup >> > Running subscript 'table_extrapolate.pl --function linear --avgpoints 3 >> > --region leftright ABB.pot.smooth.lQm2b ABB.pot.extrapol.CUPup' (from >> > tags >> > table extrapolate) dir /opt/votca/share/votca/scripts/inverse >> > Use of uninitialized value in subtraction (-) at >> > /opt/votca/share/votca/scripts/inverse/table_extrapolate.pl line 227. >> > Use of uninitialized value in subtraction (-) at >> > /opt/votca/share/votca/scripts/inverse/table_extrapolate.pl line 227. >> > Illegal division by zero at >> > /opt/votca/share/votca/scripts/inverse/table_extrapolate.pl line 227. >> > >> > The question is if it was really intended to be resampled with the >> > stepsize >> > 114.592 (see the bold line above) or it is a typo? >> Ok, I think I know what went wrong. The step size given in xml file >> has to be in VOTCA units (radian). >> And 2.0 in radian is a bit big. You want to go something like 0.034 >> radian = 2 degree. >> >> Christoph >> >> > >> > -- >> > 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. -- 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.
