[Pw_forum] Installation of QE on Ubuntu/VirtualBox

Lorenzo Paulatto paulatz at gmail.com
Sat Oct 7 13:49:51 CEST 2017

Dear Amar,

I seriously doubt that you will be able to use GPU acceleration in a 
Virtual machine, and even if you could, a desktop-grade video card is 
not of much use, especially since it is already used by the desktop 

I would recommend you stick with the normal version of the code, no need 
to over-complicate things as you are a beginner.

My opinion is that using windows to do scientific calculation is like 
using a Ferrari to transport freight. If you plan to do any serious 
calculation with QE you will eventually have to use a computing center, 
which these days means Linux, it'll help you immensely to start with 
Linux now.

I have not tested it, but if you have window10 pro you should be able to 
install linux services for windows and from there do a simple
   apt-get install quantum-espresso
to get a pre-compiled but parallel-enabled version. Same story inside 
the virtual machine.

The same can be done inside the virtual machine.

However, if you want compile your own version of QE, having installed 
the intel compiler and stuff, you shouldn't need anything more, just 
remember to set the environment variables with compilervars.sh script 
(usually found in /opt/intel/bin)


Lorenzo Paulatto - Paris

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