I would like to build my computer from the beginning, part by part, in the purpose of DFT calculations and computational chemistry. I never did that and I'm kind of a noob in computer science. So if any of you have suggestions/advices it would be very nice.
Cheers.
For computational chemistry calculations, you should go for faster processor system like i7 or higher at present time with approximately 24 GB RAM and 24*7 light backup. Any software like Gaussian for DFT need higher RAM and fast processor to save the time and maintenance.
It may be tempting to buy older processors like core i5 or i3, however, micro-architecture has changed a lot even over a few years. Also, don't focus on anything trivial like clock speed, there are lots of more important attributes. You should get at minimum 2GB of RAM per physical processor. Check any series of processor you are considering on https://www.cpubenchmark.net/ or just browse the all time CPU value page to get an idea of performance vs price. Definitely get one or more solid state hard drives for daily use and just dump archives onto a standard HDD.
From my experience, all QM packages are heavily memory bandwidth bound. Therefore having a lot of cores isn't often of advantage, since the memory bandwidth is shared across cores. I'd also suggest about 2GB RAM per physical core, forget about HT, have a Gbyte/GFLOP ratio close to 1 in terms of memory bandwidth per socket. It might be reasonable to have more processors with each having less cores. Something like a four-way intel 4-core.
One of the most fundamental thing while building a DFT machine/computer/server is the type of DFT calculation you want to perform and how much fund you want to spend on the machine.
1. In terms of price, I will prefer to say go for AMD opteron or EPYC. As they have more number of cores in same or lesser price.
Processor frequency is important but not everything while designing such machines.
2. The applications that are needed to run; also governs by the I/O model. A better storage devices (such as 15K RPM HDD or SDD) Or more storage quantity (normal 7.2K HDD). DFT program may depends upon read/write process a much or not.
3. A L3 Cache memory.
4. Does DFT code have any GPU optimization or parallelization?
5. RAM memory (which can be benchmark to 32 ~ 96 GB; in most cases is good); For reasonable systems. However, it also depends on the type of calculation you want to perform on regular basis.
If you can specify some kind of DFT calculations or DFT codes you want to used, that would be of great help for you.
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