Re: mdrun on 8-core AMD + GTX TITAN (was: Re: [gmx-users] Re: Gromacs-4.6 on two Titans GPUs)

2013-11-12 Thread Szilárd Páll
As Mark said, please share the *entire* log file. Among other important things, the result of PP-PME tuning is not included above. However, I suspect that in this case scaling is strongly affected or by the small size of the system you are simulating. -- Szilárd On Sun, Nov 10, 2013 at 5:28 AM,

Re: mdrun on 8-core AMD + GTX TITAN (was: Re: [gmx-users] Re: Gromacs-4.6 on two Titans GPUs)

2013-11-12 Thread Dwey Kauffman
Hi Mark and Szilard Thanks for your both suggestions. They are very helpful. Neither run had a PP-PME work distribution suitable for the hardware it was running on (and fixing that for each run requires opposite changes). Adding a GPU and hoping to see scaling requires that there be

Re: mdrun on 8-core AMD + GTX TITAN (was: Re: [gmx-users] Re: Gromacs-4.6 on two Titans GPUs)

2013-11-10 Thread Mark Abraham
On Sun, Nov 10, 2013 at 5:28 AM, Dwey Kauffman mpi...@gmail.com wrote: Hi Szilard, Thank you very much for your suggestions. Actually, I was jumping to conclusions too early, as you mentioned AMD cluster, I assumed you must have 12-16-core Opteron CPUs. If you have an 8-core (desktop?)

Re: mdrun on 8-core AMD + GTX TITAN (was: Re: [gmx-users] Re: Gromacs-4.6 on two Titans GPUs)

2013-11-09 Thread Dwey Kauffman
Hi Szilard, Thank you very much for your suggestions. Actually, I was jumping to conclusions too early, as you mentioned AMD cluster, I assumed you must have 12-16-core Opteron CPUs. If you have an 8-core (desktop?) AMD CPU, than you may not need to run more than one rank per GPU. Yes, we do

mdrun on 8-core AMD + GTX TITAN (was: Re: [gmx-users] Re: Gromacs-4.6 on two Titans GPUs)

2013-11-07 Thread Szilárd Páll
Let's not hijack James' thread as your hardware is different from his. On Tue, Nov 5, 2013 at 11:00 PM, Dwey Kauffman mpi...@gmail.com wrote: Hi Szilard, Thanks for your suggestions. I am indeed aware of this page. In a 8-core AMD with 1GPU, I am very happy about its performance. See