[QE-users] Memory requirement for open_grid.x

[Lorenzo Paulatto]

On 1/13/21 9:28 PM, Zeeshan Ahmad wrote:
> Hi,
>
> I am working with a ~800 electron system and the memory requirement 
> seems to be > 1 TB, much higher than that of the scf calculation 
> itself (~130 GB). Is this expected?

yes

> Are there ways to reduce the memory requirement?
yes, but it requires a lot of programming
>
> I am running open_grid.x using mpirun: mpirun -np ncores open_grid.x 
> -i opengrid.in > opengrid.out
cheers
>
> with ~4 GB/core memory.
>
> Thanks,
> Zeeshan
> --
> Zeeshan Ahmad
> Postdoctoral Researcher
> Pritzker School of Molecular Engineering
> University of Chicago
>
>
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