[gmx-users] NVT simulation

Justin A. Lemkul jalemkul at vt.edu
Sat Nov 19 18:53:05 CET 2011

swati patel wrote:
> hello Justin,
> I am running NVT simulation for 20,000 steps.From last 40 minutes,It is 
> showing on the screen NOTE: Turning on dynamic load balancing and no 
> further steps are shown.Do generally NVT simulation takes a good amount 
> of time or am I making a mistake somwhere in the parameter file?

I have no idea how long it should take, and the note does not indicate any 
problem.  The time for completion will depend upon a host of factors, not the 
least of which are the size of the system, number of available processors, 
neighbor searching frequency, and electrostatics method.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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