2013/8/15 Chandan Choudhury <[email protected]>: > Dear votca users, > > The atomisitc trajectory produces a distribution of AB bond in the range > from 0.44 to 0.45 nm. While the potential (input) is also generated. This > distribution and potential are generated using csg_stat and latter from both > the plots, the bad sampled regions are removed. Kepping the range same. > > Now, when I procede for iteration at step_001. The peak positon for AB bond > is off and the range is from 0.34 to 0.40. My final aim is to converge both > the distributions. Thus using IBI. > > Now problem what I encounter, is that if the min and max in the cg.bonded > is kept according to the atomistic distribution, then I miss out the > distribution in the iteration step (steep_001). > When I decrease the min to 0.30 and increase the max to 0.54, I do find the > AB distribution in step_001. But after that the following error is > encountered: > > > working directory: > /data/home/chandan/Documents/votca/polycarbonate/trimer/new_mapping/iterate_bond/step_001' > Running critical command 'mktemp AB.bond.dist.tgt_extrapolated.XXXXX' > Running subscript 'table_extrapolate.pl --function linear --avgpoints 1 > --region leftright AB.bond.dist.tgt_smooth.OYNVr > AB.bond.dist.tgt_extrapolated.4g5KN' (from tags table extrapolate) dir > /opt/apps/votca/1.3-dev/share/votca/scripts/inverse > Running subscript 'dist_adjust.pl AB.bond.dist.tgt_extrapolated.4g5KN > AB.bond.dist.tgt' (from tags dist adjust) dir > /opt/apps/votca/1.3-dev/share/votca/scripts/inverse > Running subscript 'update_ibi_pot.pl AB.bond.dist.tgt AB.bond.dist.new > AB.bond.pot.cur AB.bond.dpot.pure_ibi' (from tags update ibi_pot) dir > /opt/apps/votca/1.3-dev/share/votca/scripts/inverse > Running critical command 'sed -n s/.*cg_bonded\.\([^[:space:]]*\) .*/\1/p' > Running subscript 'dpot_shift_bo.pl AB.bond.dpot.pure_ibi AB.bond.dpot.new' > (from tags dpot shift_bonded) dir > /opt/apps/votca/1.3-dev/share/votca/scripts/inverse > No valid value found in AB.bond.dpot.pure_ibi at > /opt/apps/votca/1.3-dev/share/votca/scripts/inverse/dpot_shift_bo.pl line > 51. > > Callstack: > /opt/apps/votca/1.3-dev/share/votca/scripts/inverse/inverse.sh - linenumber > 265 > do_external - linenumber 171 in > /opt/apps/votca/1.3-dev/share/votca/scripts/inverse/functions_common.sh > /opt/apps/votca/1.3-dev/share/votca/scripts/inverse/update_ibi.sh - > linenumber 32 > for_all - linenumber 17 (see 'csg_call --cat function for_all') > do_external - linenumber 19 (see 'csg_call --cat > function do_external') > > /opt/apps/votca/1.3-dev/share/votca/scripts/inverse/update_ibi_single.sh - > linenumber 42 > do_external - linenumber 22 (see 'csg_call --cat > function do_external') > die - linenumber 2 (see 'csg_call --cat > function die') > ########################################################################################################################################################################### > # > # > # ERROR: > # > # do_external: subscript > /opt/apps/votca/1.3-dev/share/votca/scripts/inverse/dpot_shift_bo.pl > AB.bond.dpot.pure_ibi AB.bond.dpot.new (from tags dpot shift_bonded) failed > # > # For details see the logfile > /data/home/chandan/Documents/votca/polycarbonate/trimer/new_mapping/iterate_bond/inverse.log > # > # > # > ########################################################################################################################################################################### > > > The AB.bond.dpot.pure_ibi contains 0 for all the values between 0.3 to 0.54. > Can anyone guide me regarding this? Strange!
Can you send me AB.bond.dist.tgt AB.bond.dist.new AB.bond.pot.cur from that step? Christoph > > -- > Chandan kumar Choudhury > NCL, Pune > INDIA > > -- > 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/groups/opt_out. -- 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/groups/opt_out.
