On Wed, Feb 12, 2014, Ross Walker wrote:
>
> Note, I agree the IPS implementation sucks, it should never have been done
> as separate pairs_calc and I am looking to try and simplify this.
There is a legitimate question of whether we need IPS in pmemd (in the
released version -- we should certainly not throw away the code that we
have). The original hope was that it might scale well to large processor
counts on CPUs. I don't know if that has in fact ever been tested.
Given the motivation for IPS, it really seems to be low priority to put this
on GPUs. PME has become so much the "standard", one would have to sell
the notion of using IPS based on parallel performance. Unless we have really
good parallel performance with IPS, I don't see how it is going to win out
over PME.
Xiongwu may want to weigh in here -- I may be missing some key points here.
...dac
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Received on Wed Feb 12 2014 - 18:30:02 PST
