[CP2K-user] [CP2K:20337] 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!

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