[gmx-users] Gromacs: Cloud Vs. Boinc Server?

lloyd riggs lloyd.riggs at gmx.ch
Wed Oct 12 10:12:49 CEST 2011

Message: 1
Date: Tue, 11 Oct 2011 22:05:27 +0200
From: Szil?rd P?ll <szilard.pall at cbr.su.se>
Subject: Re: [gmx-users] Gromacs: Cloud Vs. Boinc Server?
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
    <CANnYEw4O+yVeMX=1No1JA4XWc47rFMLQLQxvj6_D2CeMJMW4_Q at mail.gmail.com>
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Hi Gregory,

I am not very familiar with the could computing offerings, but as far
as I know, in general they are not a very cheap solution when it comes
to relatively low usage (non massive enterprise use).

If you would need it only for you own research, you might be better
off with applying for a grant to get cluster time at a compute center.

Alternatively, as the next Gromacs version will support GPU
acceleration and will have quite with decent performance, you could
consider investing in multi-GPU box with GeForce cards. Of course,
this is feasible only if you don't mind the maintenance overhead and


Radeons work as well.  You can put a 3-4 GPU board together with the highest end AMD or Intel chip for 3K, plus 16G RAM if you look around for a day or two, but the cooling is the main problem (with 1/4 the price radeons Vs. GTI cards), so one has to take cooling into account (h20 cost another 800$, or investing in 4-6 good fans/cooling an additional 2-300$).  If you have a slightly higher budget you can get multi CPU boards with 4 GPU slots, ie 4 or 8 CPU's (direct via mail from Taiwan), but the CPU's and GPU's is where the money is spent.

As far as I have seen GPU Gromacs runs at around 1 Teraflop per Radeon 5900 series (double percission, single is supposed to run around 4 tera flops per GPU, so depends on your needs, desires as far as simulations), and the latest Intel 970's are around 400-500 Gflops/chip.

Stephan Watkins

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