[gmx-users] strange error

jaimin at iitb.ac.in jaimin at iitb.ac.in
Wed Feb 16 11:04:22 CET 2005


Dear Users:

I made only the following two changes in the pr.mdp file in the folder
"speptide" that comes alongwith the package:

nsteps              =  500000	; total 1000 ps.
nstxout             =  5000

On running gmxcheck -f pr.trr:

Checking file pr.trr
trn version: GMX_trn_file
Reading frame       0 time    0.000
# Atoms  837
Last frame         23 time   46.000
WARNING: Incomplete frame: nr 24 time 48


Item        #frames Timestep (ps)
Step            24    2
Time            24    2
Lambda          24    2
Coords           5    11.5
Velocities      24    2
Forces           0
Box             24    2

Now, the input files from the "speptide" folder are copy-pasted into
the new folder. I make exactly the same changes to the pr.mdp file in my
protein's folder. After MDrun, when I do gmxcheck:

Checking file pr.trr
trn version: GMX_trn_file
Last frame         -1 time    0.000
WARNING: Incomplete frame: nr 0 time 0

# Atoms  68435
Last frame         -1 time    0.000


Item        #frames Timestep (ps)
Step             1
Time             1
Lambda           1
Coords           1
Velocities       0
Forces           0
Box              1

Among the things that this error leads to is, it disallows me to see the
trajectory.

Can someone please point out what is happening?



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