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 <[email protected] > <javascript:>>: > > 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 [email protected] <javascript:>. > > To post to this group, send email to [email protected] > <javascript:>. > > 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 [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
function_resample.pot
Description: MS-Powerpoint presentation
R3-C1-func.pot.ib
Description: Binary data
