<div> Hi Niamh,</div><div><br /></div><div>Apart from Augustin's hint, I have some more ideas:</div><div>Your machine should have more than enough memory. We run calculations with systems of similar size on Piz Daint (with much less memory than you). Please provide the output file, without it, we can just guess.<br /></div><div>Can you maybe reduce the number of ranks per node?</div><div>If it breaks in the integral calculation part, you could decrease the available memory for MP2 (MEMORY keyword in the WF_CORRELATION section). You will not need that much memory.<br /></div><div>But I agree with Augustin, without any further information, it is difficult to narrow it down to the actual issue as you apparently have more than enough memory available.</div><div><br /></div><div>Best,</div><div>Frederick<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Augustin Bussy schrieb am Donnerstag, 15. Juni 2023 um 10:33:24 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;"> <div dir="ltr"> <div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> Hi Niamh,</div> <div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> <br> </div> <div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> it is hard to know where things go wrong without your output file. Is it during the SCF or MP2? Generally, I see that you are using a RI_METRIC of type identity. This does not bring much for RI_MP2. The use of a RI metric helps to create sparsity, which is only really exploited in low-scaling algorithms.</div> <div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> <br> </div> <div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> You can try setting the keyword WF_CORRELATION%CONONICAL_GRADIENTS%FREE_HFX_BUFFER to FASLE. In the past, this was known to create crashes with MP2 gradients. Depending on the CP2K version you are using, this keyword might be in a different input section.</div> <div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> <br> </div> <div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> Best,</div> <div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> Augustin<br> </div> <div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> <br> </div> <div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> <br> </div> <div></div> <hr style="display:inline-block;width:98%"> <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 Niamh O'Neill <<a href data-email-masked rel="nofollow">niamh9...@gmail.com</a>><br> <b>Sent:</b> Wednesday, June 14, 2023 7:57 PM<br> <b>To:</b> cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:18928] RI_MP2 memory</font> <div> </div> </div> <div></div></div><div dir="ltr"><div> <div>Dear CP2K developers,</div> <div><br> </div> <div>I am attempting to compute energies and forces for a system containing 6 Na Cl ions each and 52 waters at RI_MP2 level. <br> </div> <div>I am having issues in terms of memory, and get a segmentation fault for invalid memory reference.</div> <div>The system I am running on has 256 GB RAM per node and I am running on 32 nodes . (128 cores per node and have tried both 64 and 32 tasks per node) and I start from a PBE wavefunction.</div> <div><br> </div> <div>Do you know why these issues might be happening?<br> </div> <div><br> </div> <div>I have attached my input files below.</div> <div>Thank you in advance for the help.</div> <div>Best wishes,</div> <div>-Niamh<br> </div> <p></p></div></div><div dir="ltr"><div> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/cf2610e9-22be-4829-a355-f04729d1e7e0n%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/cf2610e9-22be-4829-a355-f04729d1e7e0n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1686906253113000&usg=AOvVaw1DODywGLjT4p0NZkkBDxUp"> https://groups.google.com/d/msgid/cp2k/cf2610e9-22be-4829-a355-f04729d1e7e0n%40googlegroups.com</a>.<br> </div> </div> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/5cdf9ab3-d24e-496c-9315-c04b42f475abn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/5cdf9ab3-d24e-496c-9315-c04b42f475abn%40googlegroups.com</a>.<br />