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]. > 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.
