I was worried it was something like that ...<div><br></div><div>Regards,</div><div>Dobromir<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, December 22, 2022 at 3:16:31 PM UTC+2 Augustin Bussy wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<div><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><span style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)"><br>
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<div><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><span style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)"><br>
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<div><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><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 dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of DMT <<a href data-email-masked rel="nofollow">dobro...@gmail.com</a>><br>
<b>Sent:</b> Thursday, December 22, 2022 1:50 PM<br>
<b>To:</b> cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:18246] RI (Resolution of Identity) dies with no error, PBE0 calc</font>
<div> </div>
</div>
<div></div></div><div dir="ltr"><div>Hello,
<div><br>
</div>
<div>I added</div>
<div><br>
</div>
<div>&RI T</div>
<div>&END RI</div>
<div><br>
</div>
<div>(all defaults)</div>
<div><br>
</div>
<div>section in the &HF section and cp2k dies with no error message at output:</div>
<div><br>
</div>
<div> Extrapolation method: initial_guess<br>
<br>
<br>
SCF WAVEFUNCTION OPTIMIZATION<br>
<br>
Step Update method Time Convergence Total energy Change<br>
------------------------------------------------------------------------------<br>
</div>
<div><br>
</div>
<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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