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.
