[gmx-users] NVT to NPT. Works on a single processor, does not work on 4 ????

Mark Abraham Mark.Abraham at anu.edu.au
Sat Oct 27 09:53:38 CEST 2007

himanshu khandelia wrote:
> Thanks for the reply. But why the difference between the 4-cpu and the 1-cpu ?

Even if the algorithm is algebraically identical, if you add up 10^5 
numbers in a different order and you can get a subtly different result, 
which amplifies in a chaotic system like MD simulations are.


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