Dear Varsha,
> trajin md1.mdcrd
>...
>
> rms reference out rmsd_lowest_energy.dat .N,S,O time
> 1.0
> ---------------------------------------------------
> after reading md21.mdcrd
> i get following error
> "Bus error"
Bus error is a bit like a segfault it pretty much doesn't tell you much
other than the code crashed. I doubt it is related to the atom types. More
likely it is one of the following problems.
1) you select fit to reference but you don't read in a reference structure.
You need a "reference filename" line before the rms line.
2) If the above (1) doesn't work try reducing the number of trajin's to 1
and see if that works. You may be running out of memory trying to load all
21 trajectories in at once.
All the best
Ross
/\
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|\oss Walker
| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk | PGP Key available on request |
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Received on Wed Apr 26 2006 - 06:07:07 PDT
