[CP2K-user] [CP2K:20545] AIMD Simulation of Incident EMIBF4 to Gold Surface

[Krack Matthias]

Hi Nick

You are running out of memory most likely, because a DFT calculation for a system with more than 1000 atoms requires much more than and single MPI process.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Nicholas Laws <nicholaslaws8 at gmail.com>
Date: Monday, 12 August 2024 at 09:30
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:20544] AIMD Simulation of Incident EMIBF4 to Gold Surface
Hi all,

I hope you are all doing well. I am writing to inquire about a simulation setup in CP2K that will model the collisional surface interactions between an incident EMIBF4 neutral traveling with a known velocity at a gold surface. I have attached the input script (collision.inp) and an output file (collision.out) generated when the input script is run in CP2K-2024.2. It appears that after the initial grid setup, the simulation fails, printing "Killed" into the terminal. There is 24 atoms modeling the EMIBF4 neutral and 1024 atoms modeling the gold surface. I was first wondering, what should be edited to the input script to allow this to run as well as if there was any particular intuition behind selecting exchange-correlation functionals/basis sets. Please let me know if you have any additional questions and thank you for the help!

All my best,
Nick
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