[CP2K-user] [CP2K:18561] Request for assistance with MD simulation

xiao peng itimeless2018 at 163.com
Mon Mar 20 06:41:52 UTC 2023

Dear All,


I am writing to seek your expertise in a computational chemistry problem 
that I have been encountering. I am using the cp2k.popt version of the cp2k 
program and the Multiwfn software to generate an input file (cp2k.inp) for 
a molecular dynamics (MD) simulation. The simulation is performed using the 
NPT_F ensemble and is run on a cluster with 64 cores using mpirun.


Unfortunately, the MD simulation stops updating after approximately 5 
steps, while the CPU remains occupied. The cluster has dual AMD 7763 CPUs 
and 512 GB of memory, which should be sufficient for the simulation. 
However, I have observed that the simulation does not report any errors or 
warnings in the output file, and the memory usage does not exceed 40 GB.


I have also attempted to troubleshoot the issue by testing different 
settings such as thermostats (Nose, CSVR), orbital transformation (OT) or 
diagonalization, including DFTD3 dispersion correction, and trying 
different pseudopotentials and basis sets, but these have not improved the 


I am unsure what the issue may be and would greatly appreciate any insight 
or advice you could provide on how to resolve this problem. Thank you for 
your time and consideration.


Best regards,

Peng Xiao

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