Re: Are there features NOT or POORLY supported on GPU ?

From: Chris Goedde (
Date: Mon Nov 14 2016 - 14:30:16 CST

On Nov 14, 2016, at 2:24 PM, Brian Radak <> wrote:
> This is only a partially informed answer, but I believe the answer is yes. Specifically I'm pretty sure the targeted MD calculations require a CPU only computation at each cycle - this will be considerably slower than other MD methods.
> In general, anything that requires a system-wide calculation (such as the energy or some collective variable) will drastically reduce performance. You will notice that this also holds for high frequency I/O (e.g. setting outputEnergies to a small value).

That’s interesting. Does that also apply to dcdFreq and friends?

Also, what’s considered “small” in this case? If I’m running for 10^7 time steps, is small 10^4, 10^5, … ? Some guidance would be useful before I start experimenting willy-nilly.


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