Heavy data-analysis and algorithm rig

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Jawn Bourne

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Jan 30, 2014
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I've built the following;
http://pcpartpicker.com/p/2KiSb

I'm going to be using this for computational chemistry - which is very memory and process intensive, as well as graphically intensive (not quite to scale with photoshop, but close).

I'm stuck on whether I need this video card or not. I don't know how to judge video card capabilities.

Let me know what you think!
 
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geofelt
In your initial post, you indicated that you have already built the pc.
I suspect you mean that you have built a prospective list.
What is your budget?
For computationally heavy tasks, I think I would pick Intel. The amd architecture shares some circuitry like floating point between pairs of cores, making the 8 cores somewhat less effective than full cores.
Exactly how that plays out could be determined by benchmarks if you can find them. I could not after a cursory look.
Here as a set of benchmarks comparing a i7-4770K with a FX-8350.
See if anything looks applicable to you.
http://www.anandtech.com/bench/product/836?vs=697
I think fast single thread capability is very important.
There is a limit to effective parallelism
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Onus

Onus

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Jan 27, 2006
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You only need a 450W PSU to run that rig with a HD7770 in it. XFX PSUs are quality, Seasonic-built units, so a smaller model of the same brand would be fine. See if any of your chemistry programs benefit from GPGPU processing, and if so, whether they favor (or require) an AMD or nVidia card.
I would either add a 120GB (or larger) SSD to use as a system drive, or replace your single 5900RPM hard drive with a much faster 7200RPM model.
 
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geofelt

geofelt

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Oct 9, 2006
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How multithreaded are your apps?
If they truly use many cores, then the FX-8350 may be good.
More likely, a intel cpu of some sort like a i5-4670K will be better.
The intel cores are much faster per clock.

When you say graphics intensive, you may not mean in the gaming sense. Some apps like photoshop can use the CUDA capabilities of Nvidia cards. Some can use the capabilities of amd cards for bitmining.
Or... the Quicksync capabilities of the integrated graphics intel adapters.
Check your apps for such capabilities.
 
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J

Jawn Bourne

Honorable
Jan 30, 2014
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10,510


http://www.schrodinger.com/kb/1460
That is the software I will be using.

 
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geofelt

geofelt

Titan
Oct 9, 2006
54,298
4,146
174,240
In your initial post, you indicated that you have already built the pc.
I suspect you mean that you have built a prospective list.
What is your budget?
For computationally heavy tasks, I think I would pick Intel. The amd architecture shares some circuitry like floating point between pairs of cores, making the 8 cores somewhat less effective than full cores.
Exactly how that plays out could be determined by benchmarks if you can find them. I could not after a cursory look.
Here as a set of benchmarks comparing a i7-4770K with a FX-8350.
See if anything looks applicable to you.
http://www.anandtech.com/bench/product/836?vs=697
I think fast single thread capability is very important.
There is a limit to effective parallelism
Read Amdahl's law http://en.wikipedia.org/wiki/Amdahl%27s_law
If budget is not an issue, intel has $600 6 core units with 12 threads.
There are server and other motherboards that can handle dual cpu chips, giving even more threads. Expensive...

My reading of the software description indicates CUDA support. In that case a Nvidia card with a number of CUDA cores would be better. $90 should buy you a GTS450

From a performance point of view, I would buy two 2tb hard drives.
Favor 7200 rpm units like the WD black.

And, the specs indicate that a SSD for the smaller critical workfiles and the os would be good
I would use a 120gb ssd regardless. If most of your data can fit on a ssd at a reasonable cost, that is the way to go.
A ssd is 50x faster than a hard drive in random I/o, that is what the os does mostly. It will be 3x faster in sequential.
 
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