[gmx-users] MD workstation

[Hadházi Ádám]

May I ask why your config is better than e.g.

2x Intel Xeon E5-2620 CPUs (2x$405)
4x GTX 970(4x $330)
1x Z9PE-D8 WS ($449)
64 GB DDR3 ($600)
PSU 1600W, ($250)
standard 2TB 5400rpm drive, ($85)
total: (~$3500)

As for your setup...can I use that 4 nodes in parallel for 1 long
simulation or 1 FEP job? What are the weak points of my workstation?

Best,
Adam


2014-10-16 23:00 GMT+10:00 Mirco Wahab <mirco.wahab at chemie.tu-freiberg.de>:

> 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.
>
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