[CP2K-user] [CP2K:20331] ADMM Method to Speed Up MD Simulation with B3LYP functional

[Lim Jia Yang]

Dear CP2K experts

I attempt to simulate hydrated electron in the gas phase using B3LYP 
functional. The usage of ADMM does not speed up my simulation. It is slower 
(~25s per step) than simulation without using ADMM (~21s per step). I have 
tried to lower EPS_SCHWARZ to 1.0E-6 but it is still slower at ~25s per 
step.

I would be very grateful for any possible advice with my input, and insight 
into the usage of ADMM for performance improvement. I am using CP2K v2024.1 
compiled with libint-lmax=7 and MAX_CONTR=4. I am new to CP2K.

I have attached the input/output files for the 2 simulations.

Thank you!
Jia Yang

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