[CP2K-user] [CP2K:17724] Possible Memory Leak

[Krack Matthias (PSI)]

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

[cid:image001.png at 01D8CDA9.52B2B440]

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Matthew Emerson <mrson at uiowa.edu>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Tuesday, 20 September 2022 at 23:21
To: "cp2k at googlegroups.com" <cp2k 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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