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

[Mark Abraham]

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.

Mark