[Pw_forum] Computer Specification for running QE

[Nicola Marzari]

Dear Krishnendu,

a linux workstation is ideal - below is a typical setup, but
you could easily do without SSD, much less hard drive space, and
with memory say of 16GB. Any recent Intel with 8 to 16 cores is good.

If you need to choose, go for the sweet spot of price on intel cpus
(look at linpack benchmarks to get a resonable proxy for performance),
and buy more than 16GB of RAM.

		nicola


1 x 8 Core Intel i7-7820X 3.6GHz Processor DALCO Special Silent Water 
Cooling System 64GB DDR4 2400MHz Memory
1 x 240GB SATAIII Intel Enterprise SSD
2 x 2TB SATAIII Harddisk Drive 7200rpm (Raid-1) 4-Port SATAIII 
Raid-Controller
nVidia GT730 2GB Graphics Controller (1xHDMI/1xDVI)
DVD-+R/RW Dual-Layer Drive
1 x Intel Gigabit-Ethernet Controller onboard Soundcard
USB 3.1 & 3.0 & USB 2.0 US-Keyboard (low key) & Mouse




On 08/11/2017 11:08, Krishnendu Mukherjee wrote:
> 
> Dear Experts,
> 
>   Can you please let me know whether we always need a supercomputer to 
> run Quantum Espresso (QE) or a Personal Computer can do the job. If 
> Personal Computer is sufficient to run QE can you kindly let me know the 
> required configuration: Required RAM, processor speed, operating system 
> (LINUX or Windows), serial or parallel computation. If any other 
> important capability is required.
> 
>   The number of atoms required for my calculation is 50-100. And I want 
> to calculate both electronic and vibrational free energy.
> 
> Thanking you,
> Yours sincerely,
> Krishnendu Mukherjee
> 
> 
> -- 
> Dr. Krishnendu Mukherjee,
> 
> Principal Scientist,
> CSIR-NML,
> Jamshedpur.



> 
> 
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project