[gmx-users] output control

[Grazia Daminelli]

hello,

I am working with Gromacs3.3 and I am having a problem with the output 
control. The output frequency I get is not the one I have set it in the 
mdp file.
Here are the relevant mdp parameters (as given in the mdout.mdp file 
generated by grompp -po).

; RUN CONTROL PARAMETERS
integrator               = steep
; Start time and timestep in ps
tinit                    = 0
dt                       = 0.001
nsteps                   = 100

; OUTPUT CONTROL OPTIONS
; Output frequency for coords (x), velocities (v) and forces (f)
nstxout                  = 10
nstvout                  = 10
nstfout                  = 10
; Checkpointing helps you continue after crashes
nstcheckpoint            = 1000
; Output frequency for energies to log file and energy file
nstlog                   = 10
nstenergy                = 10


What I get after running the simulation is:


1)log file (md.log)

100 steps (although energies for 23 steps are missing)

2) traj.trr

Checking file traj.trr
trn version: GMX_trn_file (single precision)
Reading frame       0 time   14.000
# Atoms  52765
Last frame          7 time  101.000


Item        #frames Timestep (ps)
Step             8    12.4286
Time             8    12.4286
Lambda           8    12.4286
Coords           8    12.4286
Velocities       0
Forces           8    12.4286
Box              8    12.4286



3) ener.edr

Timesteps at t=97 don't match (2, 1)
Last frame read 77

Found 78 frames.


can somebody explain these outputs?

thanks

Grazia