<div>Dear Hanaa,</div><div>I do not know your system to well. But it may be possible that you observed an OOM event. You can check the memory consumption by adding the TRACE and TRACE_MASTER keywords to your input file. CP2K will then trace all routines including the memory consumption. Beware that the output file will be huge then.</div><div>Regarding wys to reduce the memory consumption:</div><div>- You seem to simulate a 2D-periodic system. Can you try setting the PERIODIC (in the CELL and POISSON sections) to XY instead?</div><div>- You may try to reduce NBROYDEN as it increases the internal buffer sizes or switch to an entirely different mixing scheme.</div><div>Regarding your issues with OpenMPI, you can check the available options using the ompi_info executable and override the defaults using environment variables. (See for instance the manual on Infiniband with OpenMPI https://docs.open-mpi.org/en/v5.0.x/tuning-apps/networking/ib-and-roce.html ).</div><div>Best,</div><div>Frederick</div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Hanaa Sari schrieb am Montag, 28. Juli 2025 um 09:31:01 UTC+2:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><p>Dear CP2K community,</p>
<p>I'm encountering an issue when running a CP2K calculation on my local workstation ( 8 cores, using MPI with cp2k.popt). The calculation stops at the beginning of the SCF loop, and the output file (Ru331.out) shows no specific error — it stops right after initializing SCF.</p>
<p>However, the terminal displays the following messages:</p>
<div><div>WARNING: No preset parameters were found for the device that Open MPI<br>detected:<br><br> Local host: HP-Z8<br> Device name: irdma0<br> Device vendor ID: 0x8086<br> Device vendor part ID: 14289<br><br>Default device parameters will be used, which may result in lower<br>performance. You can edit any of the files specified by the<br>btl_openib_device_param_files MCA parameter to set values for your<br>device.<br><br>NOTE: You can turn off this warning by setting the MCA parameter<br> btl_openib_warn_no_device_params_found to 0.<br>--------------------------------------------------------------------------<br>--------------------------------------------------------------------------<br>WARNING: There is at least non-excluded one OpenFabrics device found,<br>but there are no active ports detected (or Open MPI was unable to use<br>them). This is most certainly not what you wanted. Check your<br>cables, subnet manager configuration, etc. The openib BTL will be<br>ignored for this job.<br><br> Local host: HP-Z8<br>--------------------------------------------------------------------------<br>[HP-Z8:178878] 7 more processes have sent help message help-mpi-btl-openib.txt / no device params found<br>[HP-Z8:178878] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages<br>[HP-Z8:178878] 7 more processes have sent help message help-mpi-btl-openib.txt / no active ports found<br>--------------------------------------------------------------------------<br>Primary job terminated normally, but 1 process returned<br>a non-zero exit code. Per user-direction, the job has been aborted.<br>--------------------------------------------------------------------------<br>--------------------------------------------------------------------------<br>mpirun noticed that process rank 1 with PID 0 on node HP-Z8 exited on signal 9 (Killed).</div><div><br></div><div><br></div><div><br></div><div><p>It seems that one of the MPI processes is being killed unexpectedly. I suspect it might be a memory-related issue, but I’m not entirely sure.</p>
<p>Could anyone help me:</p><p>*Confirm if this is likely due to memory overload?</p><p>*Suggest how to reduce memory consumption in the input?</p><p>*Or how to properly disable OpenMPI’s use of Infiniband on a local workstation?</p><p>I am attaching the input and output files.</p><p><br></p><p> Best regards,<br>
Hanaa. </p></div><div dir="ltr"></div></div></blockquote></div>
<p></p>
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