On Wed, Jan 9, 2019 at 8:36 AM Akash Banerjee <akashn...@gmail.com> wrote: > > Thank you so much for your responses. I will do as you suggested. Also if the problem stays reproducible, could you open an issue here: https://github.com/votca/csg/issues and attach the input files.
Christoph > > Kind regards, > Akash > > On Tue, Jan 8, 2019 at 7:56 PM Christoph Junghans <jungh...@votca.org> wrote: >> >> On Tue, Jan 8, 2019 at 4:34 PM Akash Banerjee <akashn...@gmail.com> wrote: >> > >> > Hi Christoph, >> > Thank you for your response. >> > >> > On Tue, Jan 8, 2019 at 2:30 PM Akash Banerjee <akashn...@gmail.com> wrote: >> > > >> > > Hi Christoph and other Votca developers, >> > > >> > > I am getting the errror- >> > > >> > > Error in `csg_stat': double free or corruption >> > > >> > > after 13 iterations. I understand that this error may occur due to wrong >> > > naming. However, csg_stat managed to map my system for 13 iterations and >> > > then went on to fail. >> > >> > Which version of VOTCA is this? Can you try the latest development >> > version instead? >> > >> > I used the build.sh script on the website. The version is 1.5-dev gitid: >> > 648021c. I had recently built it on my cluster. Should I built is again >> > using the same build.sh command? >> > >> build.sh is obsolete, please use the new build system >> (https://github.com/votca/votca/blob/master/share/doc/INSTALL.md#general-source-installation-instructions) >> instead! We made some fixes in csg_stat recently, so you could try a >> more recent version of csg if you want. >> >> > >> > > Also, I have another questions, please have a look at your convenience. >> > > >> > > I have run another system for 73 iterations and the values in the >> > > bonded potential table (table_b1.xvg) is nearly the same as the 1st >> > > iteration. I suspect that I am doing something wrong. >> > > I have plotted the potential and attached it to this post with the >> > > name potential_73th_iteration. I increased my simulation time for each >> > > iteration from 100 ps to 1 ns. This change didnt make any >> > > difference to the potentials. >> > You need to zoom in around 0.5 to see any changes as the changes only >> > happen around the minimum >> > >> > I got it. Should I be expecting negative values as a sign of accuracy? (I >> > am picturing a Lenard Jones Plot with a well depth) >> Well, VOTCA shifts the potential, so that the minimum is at zero. So >> you will have to determine the delta from a local maximum or so. >> >> Christoph >> > >> > Thank you again for your responses. >> > >> > On Tue, Jan 8, 2019 at 6:20 PM Christoph Junghans <jungh...@votca.org> >> > wrote: >> >> >> >> On Tue, Jan 8, 2019 at 2:30 PM Akash Banerjee <akashn...@gmail.com> wrote: >> >> > >> >> > Hi Christoph and other Votca developers, >> >> > >> >> > I am getting the errror- >> >> > >> >> > Error in `csg_stat': double free or corruption >> >> > >> >> > after 13 iterations. I understand that this error may occur due to >> >> > wrong naming. However, csg_stat managed to map my system for 13 >> >> > iterations and then went on to fail. >> >> >> >> Which version of VOTCA is this? Can you try the latest development >> >> version instead? >> >> > >> >> > Please help me on the above. >> >> > >> >> > Also, I have another questions, please have a look at your convenience. >> >> > >> >> > I have run another system for 73 iterations and the values in the >> >> > bonded potential table (table_b1.xvg) is nearly the same as the 1st >> >> > iteration. I suspect that I am doing something wrong. >> >> > I have plotted the potential and attached it to this post with the >> >> > name potential_73th_iteration. I increased my simulation time for each >> >> > iteration from 100 ps to 1 ns. This change didnt make any >> >> > difference to the potentials. >> >> You need to zoom in around 0.5 to see any changes as the changes only >> >> happen around the minimum. >> >> >> >> Christoph >> >> >> >> > >> >> > >> >> > Thank you for your help! >> >> > >> >> > Kind regards, >> >> > Akash >> >> > >> >> > >> >> > -- >> >> > 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. >> > >> > >> > >> > -- >> > akash >> > >> > -- >> > 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. > > > > -- > akash > > -- > 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. 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