[CP2K-user] [CP2K:17727] Possible Memory Leak

[Matthew Emerson]

Dear Dr. Matthias, 

Do you have an ARCH file for this build that you could point me to? I would 
like to build using the same settings to test at ORNL.

Sincerely,
Matthew S. Emerson

On Wednesday, September 21, 2022 at 4:00:21 AM UTC-5 Matthias Krack wrote:

> Hello Matthew
>
>  
>
> I have run your case on our local compute cluster with CP2K v2022.1 (gnu 
> 11.2.0, OpenMPI 4.1.3) using 144 CPU cores. I observe only a small increase 
> in memory usage after the usual initial growth during the first MD steps 
> (see attached plot).
>
>  
>
> Best regards
>
>  
>
> Matthias
>
>  
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Matthew Emerson <mr... at uiowa.edu>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Tuesday, 20 September 2022 at 23:21
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:17721] Possible Memory Leak
>
>  
>
> 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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