<div dir="ltr">Hi Prof.Hutter,<div> </div><div>My setup was with gcc-7.3.0 and openmpi-3.1.2. I tried to use gcc-12.3.0 and openmpi-4.1.5 as you suggested but I could not compile using these versions with my makefile. May I ask if you also used TRACE as the memory check tool or others? </div><div> </div><div>Best,</div><div>Cindy.</div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 1, 2023 at 4:34 AM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi I run your input for 15000 steps and don't see any memory increase. The run was on 9 CPU's using the Trunk version, compiled with gcc-13.2.0 and openmpi-4.1.5. Can you verify your setup? Especially some mpi versions are known to have internal memory leaks. regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Cindy Pham <<a href="mailto:cindypham196@gmail.com" target="_blank">cindypham196@gmail.com</a>> Sent: Monday, October 30, 2023 6:52 PM To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> Subject: Re: [CP2K:19445] Deallocate memory used by Hamiltonian-related subroutines Hi Prof.Hutter, The memory used CP2K (as read by TRACE from /proc/self/statm file) keeps increasing even if I run a standard OT job (the input file is attached). The TRACE helped us to establish that the memory increase happens within qs_rho_update_rho_low() subroutine (the increase is shown in the attached plot). A closer look into the TRACE printout of subroutines called by qs_rho_update_rho_low() produces confusing data. TRACE tells that memory allocation can increase not only in complex subroutines, but even in simple subroutines such as pw_zero(). How is it possible that pw_zero() increases TRACE printout? Is it because allocated memory cannot be measured precisely in Unix (via /proc/self/statm)? If so, it still does not explain the SYSTEMATIC memory increase in more complex subroutines called by qs_rho_update_rho_low(). I have noticed two arrays, grids_c and npts_local, within the grid_collocate_task_list subroutine that are not explicitly deallocated. Do you know if it is by design? I know that valgrind tells that the memory is properly deallocated (somehow) in the END of the job, but the minor increases DURING a long run eventually lead to "out of memory" problem. Best regards, Cindy. On Wed, Oct 4, 2023 at 8:56 PM Cindy Pham <<a href="mailto:cindypham196@gmail.com" target="_blank">cindypham196@gmail.com</a><mailto:<a href="mailto:cindypham196@gmail.com" target="_blank">cindypham196@gmail.com</a>>> wrote: Hi Prof. Hutter, Thank you for your suggestion! Best regards, Cindy. On Wed, Oct 4, 2023 at 4:15 AM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a><mailto:<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a>>> wrote: Hi without knowing the details of your program it is impossible to point to a easy solution. As there are no memory leaks in CP2K, you must miss some routines that clean up at the end of the SCF loop. I would suggest you compile the code with memory leak detection in order to find the problematic structure and then write a routine to deallocate them. See the sdbg arch files for the gfortran options needed for leak detection. regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>>> on behalf of Cindy Pham <<a href="mailto:cindypham196@gmail.com" target="_blank">cindypham196@gmail.com</a><mailto:<a href="mailto:cindypham196@gmail.com" target="_blank">cindypham196@gmail.com</a>>> Sent: Tuesday, October 3, 2023 10:16 PM To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> Subject: [CP2K:19284] Deallocate memory used by Hamiltonian-related subroutines Hi CP2K forum, I am running a lengthy SCF calculation (over 10k iterations) and noticed a gradual increase in the allocated memory (I used TRACE keyword to print current allocated memory). It appears that the step-by-step increase in memory allocation happens when the Kohn-Sham Hamiltonian is re-calculated, specifically within the qs_ks_did_change function (in qs_ks_types.F). The SCF routine is my own code that relies on the CP2K built-in Hamiltonian subroutines. It functions properly, but its only problem is the ever increasing memory consumption. Since I do not need to keep previous Hamiltonians (for any kind of DIIS extrapolation), is there any way to deallocate all memory used by the Hamiltonian-related subroutines (at least once in a while, say, after 1000 SCF iterations)? Alternatively, are there any input keywords that can ensure that the Hamiltonian structures are reset once in a while? Thank you in advance for your time and your suggestions. Best regards, Cindy Pham. -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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