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Ultimate molecular dynamic simulation build

the_matrix_333
By the_matrix_333
in New Builds and Planning
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Posted
2 minutes ago, the_matrix_333 said:

Hi, I am looking for a workstation for molecular dynamic simulation work using gromacs (http://www.gromacs.org/) but I am not an expert in building computer, what would you guy recommend for this kind of work? no budget constrains

we can go as high as you can go (30k$+)

so please give us a budget

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Unofficial LMG Social Media Accounts Website

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Posted
5 minutes ago, the_matrix_333 said:

around 8.5k$,

also you can give the ultimate machine with no budget constrain is case got grants from somewhere

FYI; I heard gromacs optimised for CUDA and work better with single socket cpu board

something like this guy is building maby?: 

 

I spent $2500 on building my PC and all i do with it is play no games atm & watch anime at 1080p(finally) watch YT and write essays...  nothing, it just sits there collecting dust...

Builds:

The Toaster Project! Northern Bee!

 

The original LAN PC build log! (Old, dead and replaced by The Toaster Project & 5.0)

Spoiler

"Here is some advice that might have gotten lost somewhere along the way in your life. 

 

#1. Treat others as you would like to be treated.

#2. It's best to keep your mouth shut; and appear to be stupid, rather than open it and remove all doubt.

#3. There is nothing "wrong" with being wrong. Learning from a mistake can be more valuable than not making one in the first place.

 

Follow these simple rules in life, and I promise you, things magically get easier. " - MageTank 31-10-2016

 

 

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I think it should be a single good cpu with a bunch of graphic cards I need GPU power the most and it have to run for a long time(like a week or month) in 100% utilisation for a single simulation, so heat management is another serious issue

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Posted
25 minutes ago, the_matrix_333 said:

I think it should be a single good cpu with a bunch of graphic cards I need GPU power the most and it have to run for a long time(like a week or month) in 100% utilisation for a single simulation, so heat management is another serious issue

PCPartPicker part list / Price breakdown by merchant

CPU: Intel Xeon E5-2640 V3 2.6GHz 8-Core Processor  ($909.99 @ SuperBiiz) 
CPU: Intel Xeon E5-2640 V3 2.6GHz 8-Core Processor  ($909.99 @ SuperBiiz) 
CPU Cooler: Noctua NH-U14S 55.0 CFM CPU Cooler  ($69.95 @ Amazon) 
CPU Cooler: Noctua NH-U14S 55.0 CFM CPU Cooler  ($69.95 @ Amazon) 
Motherboard: Asus Z10PE-D8 WS SSI EEB Dual-CPU LGA2011-3 Motherboard  ($548.99 @ SuperBiiz) 
Memory: Kingston 64GB (4 x 16GB) Registered DDR4-2133 Memory  ($387.99 @ SuperBiiz) 
Memory: Kingston 64GB (4 x 16GB) Registered DDR4-2133 Memory  ($387.99 @ SuperBiiz) 
Storage: Crucial MX200 1TB 2.5" Solid State Drive  ($316.57 @ Adorama) 
Video Card: Zotac GeForce GTX 980 Ti 6GB Video Card (4-Way SLI)  ($609.99 @ Amazon) 
Video Card: Zotac GeForce GTX 980 Ti 6GB Video Card (4-Way SLI)  ($609.99 @ Amazon) 
Video Card: Zotac GeForce GTX 980 Ti 6GB Video Card (4-Way SLI)  ($609.99 @ Amazon) 
Video Card: Zotac GeForce GTX 980 Ti 6GB Video Card (4-Way SLI)  ($609.99 @ Amazon) 
Case: Phanteks Enthoo Series Primo Aluminum ATX Full Tower Case  ($209.99 @ Newegg) 
Power Supply: EVGA SuperNOVA T2 1600W 80+ Titanium Certified Fully-Modular ATX Power Supply  ($393.49 @ SuperBiiz) 
9x Case Fan: Noctua NF-A14 industrialPPC-3000 PWM 158.5 CFM 140mm  Fan  ($26.98 @ OutletPC) 
 
Total: $6887.68
Prices include shipping, taxes, and discounts when available
Generated by PCPartPicker 2016-02-21 06:58 EST-0500

 

Took some inspiration from this site: http://exxactcorp.com/index.php/solution/solu_detail/121

 

Also, extra cores seem to help.

rnase.png

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