[CP2K-user] [CP2K:13760] CP2K 7.1 memory leak

Ole Schütt o... at schuett.name
Tue Aug 11 12:16:49 UTC 2020

Hi Paul,

you can run the pdbg binary which has LeakSanitizer enabled. When CP2K 
exits it will print a detailed report of code locations that leaked 

Note that there are already a few known leaks which we usually ignore:


Generally, those leaks are considered benign, but if nothing else show 
up then you might want to check them as well.


On 2020-08-11 13:54, Paul Schwarz wrote:
> Dear CP2K developers,
> I downloaded the latest 7.1 version and used toolchain to install the
> libraries libint, libxc, and libxsmm with the following command:
> $ ./install_cp2k_toolchain.sh --enable-omp --with-libxc=install
> --with-libint=install --with-fftw=system --with-libxsmm=install
> --with-mkl=system  --with-elpa=no --with-cmake=system
> --with-openblas=no --with-hdf5=system
> After the successfull installations, I used the resulting local.popt
> to make an executable (without any further modifications).
> The used compilers were gcc, g++, and mpif90, which in my case is
> Intel version 2019.5.281, and not OpenMPI.
> Running relaxation simulations of molecules on slab surfaces, I
> experience an increasing memory usage.
> Sometimes the simulation relaxes fast enough, so that I don’t run
> out of memory.
> Sometimes I run out of memory before the relaxation finishes.
> I call cp2k_shell.popt, since I run my relaxations via an ase
> interface (but I guess it doesn’t matter, since there is no shell
> binary, but just a link of the shell to cp2k.popt).
> Does anyone else experience memory issues? I have the same issue on a
> HPC center, where a system admin installed the 7.1 version for me, and
> here my jobs also crash due to running out of memory.
> Does someone have a suggestion as to what the problem is or how to
> avoid it?
> Is there maybe a compiler flag/option I should avoid or put in?
> Best regards,
> Paul Schwarz
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