Thanks Sasha for explanation. @Victor :- Now I have removed old versions of Gromacs and tried the same thing, i.e. concat the trajectories for fmatch. Surprisingly I dont get any segmentation fault error now. I will send you the gdb output if it happens again.
Is there any limit on number of frames per block? Does increasing frames/block improves the accuracy? What is the suggested value of error in .force file for convergence criteria? Also, what is this error exactly? I mean, how is it computed? thanks sikandar On Thu, Oct 28, 2010 at 3:39 AM, Victor Ruehle <[email protected]> wrote: > Hey, > > I tried to reproduce the error but didn't occur for me. Also using a > different gromacs version for simulation for catting/simulation should > not be a problem for the trajectories. The only thing you should make > sure is that you sourced an "interface compatible" (or better the > same) gromacs version you compiled votca with when running csg_fmatch. > > If that doesn't help, could you please send the output of gdb (gdb > csg_fmatch, then type run <all-args-fmtach-needs>, after the segfault > type bt). > > Cheers, > Victor > > 2010/10/28 Alexander Lukyanov <[email protected]>: > > Hi, > > > > This is just a dirty debug-message. > > > > If your interpolation grid is too small, and some of the bins are > > completely unsampled during MD simulations, than instead of the number > > you will get a NaN (not-a-number) there. > > So that you immediately can kill the program and restart it with more > > reasonable parameters, without > > waiting until it finishes and produces NaNs in the output file. > > > > cheers, > > Sasha > > > >> Also, csg_fmatch prints messages like "This should be a number: > >> 3.0561" , after each block step. What does it mean? I dont find any > >> description about this in the manual. > >> > > > > -- > > You received this message because you are subscribed to the Google Groups > "votca" group. > > To post to this group, send email to [email protected]. > > To unsubscribe from this group, send email to > [email protected] <votca%[email protected]>. > > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. > > > > > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To post to this group, send email to [email protected]. > To unsubscribe from this group, send email to > [email protected] <votca%[email protected]>. > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. > > -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
