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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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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