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? --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] <javascript:>>: > > > 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] <javascript:>. > > To post to this group, send email to [email protected] > <javascript:>. > > 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.
