[Pw_forum] Computer Specification for running QE

[Giuseppe Mattioli]

Dear Krishnendu Mukherjee

Years ago Nicola Marzari posted to this mailing list a screenshot of  
his Nokia N-something cellphone with QE running (actually a 2-atoms Si  
bulk unit cell). Yes, you can run QE on a powerful dektop or even a  
laptop (possibly by using LINUX). It is not so difficult (but you  
cannot receive here detailed instructions for a full installation) to  
install the required compilers (e.g. GNU, that are automatically  
installed from a lot of linux repositories), libraries (MKL are still  
released for free by intel, for example, but ATLAS can be  
automatically intalled from several repositories) and then to compile  
some parallel environment (openmpi is very simple to build) and to,  
finally, build a parallel version of QE. Remember, however, that  
"ordinary" PCs are not generally designed to crunch numbers 24/7  
forever, and they will not last very long if you use them as workhorse  
machines. Maybe a single small linux workstation (5-10000 $ in  
Europe), with a single multicore (16 or more) intel CPU, and 64-128 GB  
RAM would be largely (i.e. more jobs running at the same time)  
suitable for your purpose, but I'm not exactly a machine expert so I  
cannot say more than this.
HTH
Giuseppe

Quoting Krishnendu Mukherjee <krishnendu.mukherjee789 at gmail.com>:

> 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.



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>