[gmx-users] interrupting mdrun
gmx3 at hotmail.com
Wed Mar 24 09:50:02 CET 2004
>On Tue, 2004-03-23 at 20:10, Martina Bertsch, PhD wrote:
> > I am running gmx 3.1.4. Can I stil kill mdrun with -USR1?
> > yes but your continuation run will not be identical to the one that will
>be killed. This has been fixed in 3.2.1. The differences arev ery small
>though, and (in my opinion) only relevant in special cases where you run
>without Temp and Pres coupling.
If you run without temperature and pressure coupling (and free energy)
you already got exact continutation in all previous versions.
As of 3.2.0 temperature coupling information is added to the energy file
and exact restarts are now also possible with temperature and pressure
However in most cases you don't care about exact continuation, since MD
simulations are chaotic and the error in the continuation is much smaller
the accuracy of the simulation.
The only important case I use it for is when I want to redo part of a
with more frequent trajectory output. In this case you want this run to be
identical to the original one.
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