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 build.sh is obsolete, please use the new build system (https://github.com/votca/votca/blob/master/share/doc/INSTALL.md#general-source-installation-instructions) instead!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.
