ABINIT Discussion Forums

Hai

I would like to know the system requirements for running abinit on my PC.

When I tried to run ground state calculations with nearly 32 atoms on my laptop with an Intel Core 2 Duo processor having 4GB RAM, the calculations are taking longer duration to complete and the system is getting stuck in the meantime. I am not sure of whether the long duration of run is due to insufficient hardware availability.
I wish to know by buying a high-end laptop, Can I do the calculations much faster?
If anyone knows about this, please reply.


Thanks and Regards
Seba

First, the output file will contain a section at the top with an estimate of how much memory the calculation should take. Look for the line that begins "P This job should need less than..." Secondly, in my experience, 32 atoms would be a huge calculation to attempt to run on a laptop. In my work I would be running such a system on a few dozen cores on a cluster. Buying a better laptop will of course run things faster but no laptop in the world will cope effectively with tens of atoms in a DFT calculation. To do systems this big you will really need to get access to some kind of multi-core machine.