[gmx-users] MD workstation

[Mirco Wahab]

On 16.10.2014 14:38, Hadházi Ádám wrote:
>>> Dear GMX Stuff and Users,
>>> I am planning to buy a new MD workstation with 4 GPU (GTX 780 or 970) or 3
>>> GPU (GTX 980) for 4000$.
>>> Could you recommend me a setup for this machine?
>>> 1 or 2 CPU is necessary? 32/64 GB memory? Cooling? Power?
>>
>> - What system (size, type, natoms) do you plan to simulate?
>>
>> - Do you have to run *only one single simulation* over long time
>>    or *some similar simulations* with similar parameters?
>
> The systems are kind of mix:
> MD:
> smallest system: 25k atoms, spc/tip3p, 2fs/4fs, NPT, simulation time:
> 500-1000ns
> biggest system: 150k atoms, spc/tip3p, 2fs/4fs, NPT, simulation time:
> 100-1000ns
> FEP (free energy perturbation): ligand functional group mutation
> 25k-150k atoms, in complex and in water simulations, production simulation:
> 5ns for each lambda window (number of windows: 12)

In this situation, I'd probably use 4 machines for $1000 each,
putting in each:
  - consumer i7/4790(K), $300
  - any 8GB DDR3, $75-$80
  - standard Z97 board, $100
  - standard PSU 450W, $40
  - standard 2TB 5400rpm drive, $85

the rest of the money (4 x $395), I'd use for 4 graphics
cards, probably 3 GTX-970 ($330) and one GTX-980 ($550) -
depending on availability, the actual prices, and
your detailed budget.

YMMV,

Regards

M.