Hi Ole,<div> </div><div>thanks for your reply.</div><div>I will try out the pdbg binary, and compare output to the known leaks. </div><div> </div><div> </div><div>Paul </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Ole Schütt schrieb am Dienstag, 11. August 2020 um 14:16:53 UTC+2: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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: <a href="https://github.com/cp2k/cp2k/blob/master/tools/toolchain/scripts/install_gcc.sh#L165" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/cp2k/blob/master/tools/toolchain/scripts/install_gcc.sh%23L165&source=gmail&ust=1597237379448000&usg=AFQjCNHU2dofTE0XjpHcRfv1HwABIgkpCg">https://github.com/cp2k/cp2k/blob/master/tools/toolchain/scripts/install_gcc.sh#L165</a> 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 <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>. > To view this discussion on the web visit > <a href="https://groups.google.com/d/msgid/cp2k/d9628406-6b9d-4e00-8b6b-edfe1b765d54n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/d9628406-6b9d-4e00-8b6b-edfe1b765d54n%2540googlegroups.com&source=gmail&ust=1597237379448000&usg=AFQjCNGO_TGvNjwmPnv-ceQhkYrlqdrwZA">https://groups.google.com/d/msgid/cp2k/d9628406-6b9d-4e00-8b6b-edfe1b765d54n%40googlegroups.com</a> > [1]. > > > Links: > ------ > [1] > <a href="https://groups.google.com/d/msgid/cp2k/d9628406-6b9d-4e00-8b6b-edfe1b765d54n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/d9628406-6b9d-4e00-8b6b-edfe1b765d54n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1597237379448000&usg=AFQjCNGolEDh9kRBIC0d8ojZ1aL5QKUrWg">https://groups.google.com/d/msgid/cp2k/d9628406-6b9d-4e00-8b6b-edfe1b765d54n%40googlegroups.com?utm_medium=email&utm_source=footer</a> </blockquote></div>