[gmx-users] Parallelization of nose-hoover thermostat.

Erik Lindahl lindahl at stanford.edu
Wed Apr 24 23:51:32 CEST 2002

Mehmet Suezen wrote:

>Dear Gromacs Team,
>Scaling of gromacs is quite impressive up to now. But I observed
>behaviour vith nose-hoover thermostat (at least not same behaviour as
>microcanonical runs). 
>Obviously, I may mis-set some parameters. Which parameters may affect
>performance in thermostat cases, significantly?
You mean you get different parallellization performance depending on the 
thermostat you use?

That sounds a little strange; you will get slightly worse performance if 
you use constraints
together with Parinello-Rahman coupling, since the constraints have to 
be iterated in this case,
but an NVT ensemble shouldn't slow things down as far as I know... What 
kind of results do you get?



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