[QE-users] Car-Parrinello - system requirements

[Emerson Lyra]

Dear QE community,

I'm a new user, I still have limited knowledge of QE.

I'm learning the Car-Parrinello (CP) on my own.

I'm trying to reproduce a radial distribution function, i.e. g(r); for H2O.

I ran a system with 16 H2O molecules and my input apparently worked. For 64 molecules of H2O I have not been able to run.

Could someone with experience tell me what computational resources would be needed to run a CP simulation with 64 H2O molecules? I.e., I would like to know the number of processors and RAM needed. I'm not sure if my computational resources are limited or if my input is wrong.

Let me know if I need to provide any additional information or input.

I appreciate your time.

Best,

Emerson

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