Dear Friends,
I am planning to buy a personal computer for my dft calculations of organic molecules and metal complexes. Please give me suggestions regarding kind of processor, size of RAM etc.
Dear Pillai,
This is just a suggestion. I think it is wise to use a cloud server which can be purchased just for the resources you will use for the experiment, as an example if you use 8 core or 16 core processing power for one hour experiment, if would cost you several dollars as the rent. Lots of cloud services such AWS, Digitalocean, linode …etc provide hourly based calculations. Rather than purchasing a single station at cost of thousand dollars, it is wise to have an expandable server which will give whatever power at the demand of you.
(Please up vote me if you believe my answer helped your question and do not hesitate to further question me if you have any doubts)
In my lab I have a few strong desktop machines, which are often used for less demanding calculations (although they could be also used for larger organic and organometallic systems with DFT). The setup in short is:
- i7-5820K (6-core, 12-thread)
- 8 Gb RAM
- 2 Tb hard drive
The processor: the fastest and as many cores you can afford. Memory: 1Gb per thread for DFT. Disk space: 2Tb is quite cheap now and will be enough for quite a time. You can also save on all the other hardware, get the cheapest graphic card and so on.
Mr. Pillai,
The configurations written by Mr. Trazaskowski allow computing organics and metal-organics. For inorganics, in particular, compounds of f-elements there is needed more time. In addition, it is important the program package, because of Gamess, for example creats large *.F08 files.
You may also consider the speed of the hard disk drive. Many applications use large temporary files. Therefore, the writing and reading to/from HD limit the speed of your application.
Dear Ranjith,
I am appreciated researchers opinion as it mentioned earlier, I do not recommend using a PC in your calculations which includes the bulk organic molecules ( big number of electrons/orbitals ) so you can use the WORKSTATION Or CLUSTER COMPUTER in higher specification to done all calculations.
Regards,
To all, Thank you very much for giving your valuable suggestions.
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