[gmx-users] GPU efficiency

[Albert]

Dear Mark:

Thanks for the comments.

I am also very surprised to see the results.  In my impression, Gromacs 
always has the best efficiency for MD GPU running....

I talked this with one of my friends who also uses Gromacs for several 
years. And he told me that he also found similar testing results by 
himself recently....It would be even worse that Gromacs heavily use both 
CPU+GPU and the efficiency is obviously much slower than Amber.

What's need to point out is that Desmond even uses 1 GPU+1 CPU, the 
speed is as fast as Amber running with 2 GPU+2CPU. I contacted Desmond 
supporters, and they told me that they optimize the algorithm recently 
which fasten the running 2 times comparing with previous Desmond 
release.  As we all known that Desmond developer created ANTON which is 
amazing. It seems that they have some breakthrough in GPU these days 
although currently it only supports 1GPU+1CPU for a single job. If in 
the near future, they somehow manage to use multiple GPU for a single 
job, it will change everything a lot.

regards

Albert

On 01/24/2016 09:54 AM, Mark Abraham wrote:
> Hi,
>
> You need to use the hidden -fasterthanamber mdrun benchmarking option!;-)
> Comparing GROMACS with AMBER on the same hardware is always unfair to one
> of them, because we use the CPU heavily and they do not. Otherwise we can't
> comment until we've seen log files shared e.g. on a file sharing service.
> List won't take attachments.
>
> Mark