[CP2K-user] [CP2K:17721] Possible Memory Leak

[Matthew Emerson]

Dear CP2K Developers/Community,

I have attached an input file which I believe shows an example of a 
possible memory leak in CP2K. It is a typical NVT DFT simulation of molten 
MgCl2 with PBE-D3 dispersion corrections. 

I have tried well-tested CP2K builds on our local cluster (v6.1, v8.1, 
v2022.1), our university supercomputer (v6.1, v8.1), and even the 
system-wide installations of CP2K on Cori at Oak Ridge National Lab (v8.1 
and v9.1) and memory usage grows linear with time until either the node 
locks up/dies from insufficient memory usage or the job dies from maximum 
walltime (ORNL). I've done enough testing that I can almost tell how many 
MD steps before the job will die for a given machine with X amount of RAM 
and Y amount of MPI ranks. 

 I normally wouldn’t email about things like this but I’ve tried multiple 
combinations (w/unit-testing) of GCC, OpenMPI, OpenBLAS/MKL, etc. and 
nothing seems to work. I am hoping this is simply an input file issue or my 
own error.


Any help will be much appreciated.

Matthew S. Emerson
Margulis Research Group
Department of Chemistry
The University of Iowa

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