Calculation of electrostatic potential distribution of MOF using cp2k

[z gao]

Dear All,

I'd like to ask the experts, the following error occurred when I calculated the electrostatic potential distribution of MOF. I checked the information online and it should be insufficient cache. Then I added the SBATCH --mem=124GB command, and the following problem still occurred. The calculated system contains 3900 atoms, the basis set used is DZVP-MOLOPT-SR-GTH-q4, the functional uses GTH-PBE, and the OT algorithm is used for convergence. The inp file is completed with the assistance of multiwfn, which is basically the default value. However, because the system is relatively large, PRECONDITIONER FULL_SINGLE_INVERSE and MINIMIZER CG have been modified in the details of the OT algorithm. I also tested 2 nodes with 128 cores, 2 nodes with 96 cores, and one node with 64 cores. After repeated testing several times, the following error still occurred. How can I modify it?
slurmstepd: error: Detected 97 oom-kill event(s) in StepId=16403707.0 cgroup. Some of your processes may have been killed by the cgroup out-of-memory handler.
I_MPI_JOB_TIMEOUT = -1 second(s): job ending due to startup timeout
Below is my inp file

Bes Wishes!