Dear users,
By running same script always I am getting same output. Is it the real case?
I thought that it should vary about an average value. Please clarify me.
Thanks
That's normal behavior. If you specify a random
# in your script, e.g. to initialize velocities, try
changing it, and you should get different
output, that is statistically similar.
Steve
Molecular dynamics is a deterministic algorithm. That means, for a given set of inputs (including the same random seed for velocities, timestep, thermostat, as well as running on the same machine on the same number of cores) you should always get the same simulation results. This is a feature, not a bug. (Incidentally, the same holds true for Monte Carlo, provided you use a random number generator that lets you generate the same random number sequence in different runs.)
If you change how you run the job, then the results should start changing.
—AEI