[gmx-users] (no subject)

Szilárd Páll pall.szilard at gmail.com
Thu May 28 20:22:09 CEST 2015

The most important question is whether you want to maximize per
simulation or aggregate ns/day. What you list is certainly a decent
configuration, but unless you want to maximize the single sim
performance, you could consider single-socket boxes. Xeons are "a bit"
expensive ($2.6 list price for a single E5-2697v3!), so you'll likely
get 1.5-2x more aggregate throughput for the same money if you use
single-socket machines (e.g. i7 5930K).


On Sat, May 16, 2015 at 12:01 PM, Amin Nowroozi <amin.nowroozi at yahoo.com> wrote:
> Hi dears
> Our team want to buy a computer for MD Runs (Gromacs). We are not high in budget. Our solution is as following:
> CPU: 2x Intel Xeon Processor E5-2697 v3GPU: 3x NVIDIA GeForce GTX 980 (GIGABYTE - NVIDIA GeForce GTX 980 3-way SLI Gaming + water cooling system)MB: ASUS-Z10PE-D8 WS or GIGABYTE-MD50-LS0Memory: G.SKILL Ripjaws 4 series 32GB (4 x 8GB) 288-Pin 2400Storage: Max speed SSD available comerically (512GB)
> We want to buy 3 systems with that config.
> Is there anything we ignored?Can you suggest us anything to improve ns/day performance?We usually simulate systems consist of protein POPC and water (100-150K particles)
> Respectfully
> Amin Nowroozi
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