2017-01-11 20:14 GMT-07:00 Bijay Shrestha <bijay.shres...@selu.edu>: > Output: > > Running subscript 'table_extrapolate.pl function_resample.pot > function_extra.pot' (from tags table extrapolate) dir > /usr/local/votca/share/votca/scripts/inverse > Use of uninitialized value in subtraction (-) at > /usr/local/votca/share/votca/scripts/inverse/table_extrapolate.pl line 227. > Use of uninitialized value in subtraction (-) at > /usr/local/votca/share/votca/scripts/inverse/table_extrapolate.pl line 227. > Use of uninitialized value in subtraction (-) at > /usr/local/votca/share/votca/scripts/inverse/table_extrapolate.pl line 227. > Use of uninitialized value in subtraction (-) at > /usr/local/votca/share/votca/scripts/inverse/table_extrapolate.pl line 227. > Illegal division by zero at > /usr/local/votca/share/votca/scripts/inverse/table_extrapolate.pl line 227. > > Callstack: > /usr/local/votca/bin/csg_call - linenumber 199 > do_external - linenumber 177 in > /usr/local/votca/share/votca/scripts/inverse/functions_common.sh > die - linenumber 109 in > /usr/local/votca/share/votca/scripts/inverse/functions_common.sh > ############################################################################################################## > # > # > # ERROR: > # > # do_external: subscript > # > # /usr/local/votca/share/votca/scripts/inverse/table_extrapolate.pl > function_resample.pot function_extra.pot # > # (from tags table extrapolate) failed > # > # Details can be found above > # > # > # > ############################################################################################################## > > > On Wednesday, January 11, 2017 at 8:55:41 PM UTC-6, Bijay Shrestha wrote: >> >> Hi there, >> I was stuck in the post processing of the potential (to be specific on >> the extrapolation of the potential). Firstly, I clipped the irregular >> distributions especially the borders. Then I did the csg_resample and >> obtained the resampled table .pot file. Then when I went for the >> extrapolation using csg_call and got error messages. The command that I gave >> was: >> >> csg_call table extrapolate table_resample.pot \ table_extrapolate.pot >> >> The error message said that was it was dividing by zero and hence couldn't >> proceed. Are there any criteria for the process (because I was able to >> perform the extrapolation of some potential)? What version of VOTCA is this?
Looking at line 227 of table_extrapolate.pl: https://github.com/votca/csg/blob/master/share/scripts/inverse/table_extrapolate.pl#L227 it seems the only way to get a division by zero error is if you have repeated r values in the first column of the table. Can you check that? In VOTCA 1.4 you could use $ csg_call --options options.xml --ia-type non-bonded --ia-name X-X convert_potential gromacs <inputfile> <outputfile> instead do to all steps at once. (Search the mailing list for details.) Christoph >> >> Thank you in advance. > > -- > 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 votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://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 votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
