Re: [gmx-users] GTX 960 vs Tesla K40

2018-06-21 Thread Szilárd Páll
On Mon, Jun 18, 2018 at 11:35 PM Alex wrote: > Persistence is enabled so I don't have to overclock again. Sure, makes sense. Note that strictly speaking this is not an "overclock", but a manual "boost clock" (to use terminology CPU vendors use). Consumer GPUs automatically scale their clock

Re: [gmx-users] GTX 960 vs Tesla K40

2018-06-18 Thread Alex
Persistence is enabled so I don't have to overclock again. To be honest, I am still not entirely comfortable with the notion of ranks, after reading the acceleration document a bunch of times. Parts of log file below and I will obviously appreciate suggestions/clarifications: Command line: gmx

Re: [gmx-users] GTX 960 vs Tesla K40

2018-06-18 Thread Szilárd Páll
On Mon, Jun 18, 2018 at 2:22 AM, Alex wrote: > Thanks for the heads up. With the K40c instead of GTX 960 here's what I > did and here are the results: > > 1. Enabled persistence mode and overclocked the card via nvidia-smi: > http://acceleware.com/blog/gpu-boost-nvidias-tesla-k40-gpus Note

Re: [gmx-users] GTX 960 vs Tesla K40

2018-06-17 Thread Alex
Thanks for the heads up. With the K40c instead of GTX 960 here's what I did and here are the results: 1. Enabled persistence mode and overclocked the card via nvidia-smi: http://acceleware.com/blog/gpu-boost-nvidias-tesla-k40-gpus 2. Offloaded PME's FFT to GPU (which wasn't the case with GTX

Re: [gmx-users] GTX 960 vs Tesla K40

2018-06-15 Thread Szilárd Páll
Hi, Regarding the K40 vs GTX 960 question, the K40 will likely be a bit faster (though it'l consume more power if that matters). The difference will be at most 20% in total performance, I think -- and with small systems likely negligible (as a smaller card with higher clocks is more efficient at

Re: [gmx-users] GTX 960 vs Tesla K40

2018-06-13 Thread Alex
Question: in the DD output (md.log) that looks like "DD step xx pme mesh/force 1.229," what is the ratio? Does it mean the pme calculations take longer by the shown factor than the nonbonded interactions? With GTX 960, the ratio is consistently ~0.85, with Tesla K40 it's ~1.25. My mdrun line

Re: [gmx-users] GTX 960 vs Tesla K40

2018-06-13 Thread Alex
So, swap, then? Thank you! On Wed, Jun 13, 2018 at 4:49 PM, paul buscemi wrote: > flops trumps clock speed….. > > > On Jun 13, 2018, at 3:45 PM, Alex wrote: > > > > Hi all, > > > > I have an old "prototyping" box with a 4-core Xeon and an old GTX 960. We > > have a Tesla K40 laying around

Re: [gmx-users] GTX 960 vs Tesla K40

2018-06-13 Thread paul buscemi
flops trumps clock speed….. > On Jun 13, 2018, at 3:45 PM, Alex wrote: > > Hi all, > > I have an old "prototyping" box with a 4-core Xeon and an old GTX 960. We > have a Tesla K40 laying around and there's only one PCIE slot available in > this machine. Would it make sense to swap the cards,

[gmx-users] GTX 960 vs Tesla K40

2018-06-13 Thread Alex
Hi all, I have an old "prototyping" box with a 4-core Xeon and an old GTX 960. We have a Tesla K40 laying around and there's only one PCIE slot available in this machine. Would it make sense to swap the cards, or is it already bottlenecked by the CPU? I compared the specs and 960 has a higher