Even when I updated to votca 1.4 and used the mentioned command. I still obtain same error.
On Thursday, January 12, 2017 at 11:10:08 AM UTC-6, Bijay Shrestha wrote: > > I am currently using VOTCA v1.3.1 and I took a look at the values of r and > I couldn't find repeated values of r. I have attached the files of the > resample and the initial file. > > On Thursday, January 12, 2017 at 9:29:33 AM UTC-6, Christoph Junghans > wrote: >> >> 2017-01-11 20:14 GMT-07:00 Bijay Shrestha <bijay.s...@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+un...@googlegroups.com. >> > To post to this group, send email to vo...@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.
