Re: [gmx-users] RE: Looking for GPU benchmarks

2012-08-28 Thread Szilárd Páll
Hi, On Mon, Aug 27, 2012 at 5:34 PM, Mathieu38 wrote: > Hi, > > > > Thanks for your answer. > > > > The thing is that I am a benchmarker and I have no knowledge of the > physics behind GROMACS. My goal is to demonstrate the interest (or not) > in using GPUs for a customer test case. I see. > So

Re: [gmx-users] Re: Looking for GPU benchmarks

2012-08-28 Thread Szilárd Páll
On Tue, Aug 28, 2012 at 8:59 AM, Mathieu38 wrote: > OK. Which version / branch / revision should I use then ? Latest git version from the nbnxn_hybrid_acc. -- Szilárd > Thanks. > > > > -- > View this message in context: > http://gromacs.5086.n6.nabble.com/Looking-for-GPU-benchmarks-tp5000377p5

[gmx-users] Re: Looking for GPU benchmarks

2012-08-27 Thread Mathieu38
OK. Which version / branch / revision should I use then ? Thanks. -- View this message in context: http://gromacs.5086.n6.nabble.com/Looking-for-GPU-benchmarks-tp5000377p5000609.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing listgmx-users@g

[gmx-users] RE: Looking for GPU benchmarks

2012-08-27 Thread Mathieu38
Hi, Thanks for your answer. The thing is that I am a benchmarker and I have no knowledge of the physics behind GROMACS. My goal is to demonstrate the interest (or not) in using GPUs for a customer test case. So my idea would be to do one run using the CPU only version of GROMACS, then m

Re: [gmx-users] Re: Looking for GPU benchmarks

2012-08-27 Thread Szilárd Páll
Which system did you run? What settings? A few tips: - Use CUDA 4.2 (5.0 on Kepler); - Have at least 10-20k atoms/GPU (and more to get peak GPU performance); - Use the shortest cut-off possible to allow CPU-GPU load balancing; - Due to initial domain-decomposition/parallelization overhead, scaling

Re: [gmx-users] Re: Looking for GPU benchmarks

2012-08-27 Thread Justin Lemkul
On 8/27/12 7:31 AM, Mathieu38 wrote: I have tried the basic approcah of taking some of the input files that are provided with the sources of Gromacs or on the website, and adding the line cutoff-scheme = Verlet in the grompp.mdp file However, I have not find a case where use of GPUs (2 MPI T

[gmx-users] Re: Looking for GPU benchmarks

2012-08-27 Thread Mathieu38
I have tried the basic approcah of taking some of the input files that are provided with the sources of Gromacs or on the website, and adding the line cutoff-scheme = Verlet in the grompp.mdp file However, I have not find a case where use of GPUs (2 MPI Tasks, 4 OpenMP Threads per MPI tasks