Hi Christoph, Thank you for your response. On Tue, Jan 8, 2019 at 2:30 PM Akash Banerjee <[email protected]> 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? > 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) Thank you again for your responses. On Tue, Jan 8, 2019 at 6:20 PM Christoph Junghans <[email protected]> wrote: > On Tue, Jan 8, 2019 at 2:30 PM Akash Banerjee <[email protected]> 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 [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. > > > > -- > 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. > -- 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 [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.
