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

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)

2013-11-10 Thread Mark Abraham
On Sun, Nov 10, 2013 at 5:28 AM, Dwey Kauffman 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?) AMD CPU

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