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 zruan1...@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 4 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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