[QE-users] Memory requirement for open_grid.x

Thu Jan 14 08:42:59 CET 2021

I think you can build smaller cluster from this crystal,then you can use gaussian or orca to run your system. First principle calculation always need high ram capacity when your atom numbers in your system is big .

---Original---
From: "Lorenzo Paulatto"<paulatz at gmail.com>
Date: Thu, Jan 14, 2021 15:38 PM
To: "users"<users at lists.quantum-espresso.org>;
Subject: Re: [QE-users] Memory requirement for open_grid.x

     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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