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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">This is likely a problem of available memory. Memory management in RI-HFX is not as robust.
While the standard HFX scheme can run with any amount of available memory (at the cost of recomputing some integrals at each SCF cycle), RI-HFX requires enough to store all 3-center integrals at once.</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">From your output, I see that you have ~30GB of memory for a system with 936 basis functions.
I also see that you are using 16 CPUs. I think that this is not enough to run such a large system at the HFX/hybrid-DFT level. At this point, my best advice would be to use a larger computer. Note that CP2K performance scales better with MPI ranks rather than
OMP threads.</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">Best,</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">Augustin<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of DMT <dobromirak@gmail.com><br>
<b>Sent:</b> Thursday, December 22, 2022 1:50 PM<br>
<b>To:</b> cp2k <cp2k@googlegroups.com><br>
<b>Subject:</b> [CP2K:18246] RI (Resolution of Identity) dies with no error, PBE0 calc</font>
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<div>Hello,
<div><br>
</div>
<div>I added</div>
<div><br>
</div>
<div>&RI T</div>
<div>&END RI</div>
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</div>
<div>(all defaults)</div>
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</div>
<div>section in the &HF section and cp2k dies with no error message at output:</div>
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</div>
<div> Extrapolation method: initial_guess<br>
<br>
<br>
SCF WAVEFUNCTION OPTIMIZATION<br>
<br>
Step Update method Time Convergence Total energy Change<br>
------------------------------------------------------------------------------<br>
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<div>. On the terminal only the work "Killed" appears and all dies. No error messages in terminal, no error messages in output.</div>
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