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

[Ole Schütt]

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 
memory.

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

   
https://github.com/cp2k/cp2k/blob/master/tools/toolchain/scripts/install_gcc.sh#L165

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

Cheers,
Ole


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
> 
>  --
> You received this message because you are subscribed to the Google
> Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send
> an email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/d9628406-6b9d-4e00-8b6b-edfe1b765d54n%40googlegroups.com
> [1].
> 
> 
> Links:
> ------
> [1]
> https://groups.google.com/d/msgid/cp2k/d9628406-6b9d-4e00-8b6b-edfe1b765d54n%40googlegroups.com?utm_medium=email&utm_source=footer