New CPU-Mobo-GPU for science workstation

smithereen

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Oct 4, 2008
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My research group will be doing computer upgrades this week and I need to rebuilt an old machine into a workstation for NAMD, Gaussian, and Matlab. Unfortunately NAMD is well optimized for CUDA and Gaussian is CPU-only (it scales to any number of cores though,) so we will probably need a decent nVidia GPU and an i7. I quoted my supervisor $1000 (CAD) but I could probably stretch that to $1000+ USD since the dollars were closer to par when I suggested upgrading rather replacing this box. I have an abundance of DDR3 RAM and a GTX 580 I could use in this machine to save money, but it would be nice to get a better GPU than that if we can swing it. We will be buying from NCIX.com

tl;dr: ~$1000 for CPU-MOBO-GPU for CUDA and x86 parallel computing. Have DDR3, no DDR4 on hand.

 

itmoba

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Aug 14, 2015
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Having an abundance of DDR3 doesn't mean that all of the sticks can be used together. That said, if you ever end up using Linux you'll have to use an Nvidia card. I use Matlab, but I don't use the other two softwares you mentioned. Even so, one of the questions I have is whether or not you need ECC memory.

With the Nvidia GTX 970, you'll get about 1.5 to 2 times the performance than the Nvidia GTX 580. The latter is free, but the cheapest of the former on NCIX.com goes for $410 CAD. You'll want to pair this with the Intel Core i7 I7-4790 ($400 CAD). While it costs a bit more, I would recommend the 3ASUS Z97-A ATX LGA1150 ($200 CAD) over the ASUS Z87-A ATX LGA1150 ($140 CAD). This amounts to $1100 CAD, not inclusive of taxes and shipping.