Re: [gmx-users] GPU/CPU perfomance loss

Hi, And it's very CPU bound because the processor is fairly antiquated and the GPU fairly recent. Current versions of GROMACS can't work very well in that situation. Mark On Tue, 10 May 2016 20:18 Szilárd Páll wrote: > Hi Justin, > > Your run is simply *very*

Re: [gmx-users] GPU/CPU perfomance loss

Hi Justin, Your run is simply *very* CPU-bound. Your GPU is so much faster than the CPU that even after increasing the cut-off to 2 nm to shift PME load away from the CPU, there is still a lot of GPU idling. For details, please have a look at on of our recent papers, e.g.

Re: [gmx-users] GPU+CPU

On Sun, Sep 20, 2015 at 7:11 PM, Parker de Waal wrote: > Hello Everyone, > > I recently started to explore GROMACS (switching over from AMBER) and need > some help understanding how to launch GPU+CPU simulations. > > GROMACS 5.0.6 was compiled with the following cmake

Re: [gmx-users] GPU/CPU load imbalance

The GPU has much less load than CPU. Could you please give me some idea how to port code to GPU? Thank you. On Tuesday, 7 July 2015 2:26 AM, Szilárd Páll pall.szil...@gmail.com wrote: What kind of load imbalance? I assume you are referring to CPU-GPU imbalance as your runs are

Re: [gmx-users] GPU/CPU load imbalance

What kind of load imbalance? I assume you are referring to CPU-GPU imbalance as your runs are CPU-bound. In that case the only thing that helps is either porting code to CUDA or a faster CPU. Reaction field electrostatics will help too in getting better performance in CPU-bound runs, but beware