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? -- 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.
