[gmx-users] Tesla K40 and K80 performance for Gromacs

[Szilárd Páll]

Hi,

Yes, one chip on the dual chip K80 GPU (as long as it's cooled well) will
be roughly as fast as a K40 with GROMACS.

Otherwise, the setup looks well-balanced, it should give good performance
with GROMACS! Note that you can save money on:
- SSD which is not necessary for GROMACS production runs (analysis can make
use of it, though);
- 128 GB of memory is *far* more than what you'll need for most GROMACS
production runs;
- QDR Infiniband is good, but you only need it if you plan to run across
multiple nodes.

Cheers,

--
Szilárd

On Tue, Aug 18, 2015 at 11:43 PM, Zheng Ruan <zruan1991 at gmail.com> wrote:

> Hi gromacs users,
>
> Our lab decides to buy some exclusive computational resources for MD
> using gromacs. The HPC center in our university offers 2 options. I
> guess some of you are using K80 GPU right now so I'd like to hear your
> suggestions/experiences about it.
>
> option 1 (Tesla K40):
> * Dual Intel Xeon E5-2680 v3, 12C, 2.5GHz, 2133MHz RAM, 120W
> * 128GB, DDR4-2133 ECC, 2R (8 x 16GB)
> * 256GB SSD, 2.5", SATA, 6Gbps, MLC
> * NVIDIA Tesla K40m
> * InfiniBand HCA, True Scale QLE7340, 1-port QSFP QDR memfree
> * dual power supply
> * 5-Year Warranty
> * 5-Year GPU Support
> $14,228.22 total
>
> option 2 (Tesla K80):
> * Dual Intel Xeon E5-2680 v3, 12C, 2.5GHz, 2133MHz RAM, 120W
> * 128GB, DDR4-2133 ECC, 2R (8 x 16GB)
> * 256GB SSD, 2.5", SATA, 6Gbps, MLC
> * NVIDIA Tesla K80m
> * InfiniBand HCA, True Scale QLE7340, 1-port QSFP QDR memfree
> * dual power supply
> * 5-Year Warranty
> * 5-Year GPU Support
> $15,524.18 total
>
> We are now running MD for systems with about 40000 atoms and getting
> 100ns/day performance using 2 K40 GPU. Will K80 GPU act like 2 K40 as
> advertised in the website (http://www.gromacs.org/)?
>
> Thank you!
>
> Ruan
> --
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