[Wannier] memory usage issue during wannierise

[Jonathan Yates]

On 27 Nov 2013, at 03:19, Xiegang Zhu wrote:

> Dear All, 
> 
> Recently I was using vasp and wannier90 to generate the MLWFs for Bismuth (two atoms in the Rhombohedral lattice). The calculations were done on my laptop (Ubuntu 12.04 64bit) with i7 intel processor and 8G memory. 
> 
> What confused me a lot was the huge memory usage during the convergence calculation during the wannierise process. The memory that wannier90.x used just increased very quickly until my laptop halted. I am wondering whether this is just because I do not have enough memory for my laptop or if there is some funny mechanism that prevents the release of the memory during the calculaton. 

Xiegang,

 The memory should stay constant during the wannierise routines, and be comparable to the estimate Wannier90 reports at the start of the calculation.

 We have had the occasional report of this in the past, and it has always been due to a problem with the compiler or the math libraries. (one of the intel 13.1 compilers had such a problem). Can you check on a different machine / compiler. You might need to upgrade / downgrade the compiler on your laptop.

 Yours
  Jonathan





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