<div dir="ltr"><span style="font-family:arial,sans-serif">Thank you both Augustin and Frederick for your replies.</span><div>The issue had been after the MP2 energy had been computed and so on the gradient step.</div><div><font size="2"><span style="color:rgb(0,0,0);font-family:arial,sans-serif">Setting WF_CORRELATION%CONONICAL_</span><span style="color:rgb(0,0,0);font-family:arial,sans-serif">GRADIENTS%FREE_HFX_BUFFER to FALSE seems to have done the trick and it is now all working as expected.</span><span style="font-family:arial,sans-serif"><br></span></font></div><div><font size="2"><span style="color:rgb(0,0,0);font-family:arial,sans-serif">Thank you very much for the help.</span></font></div><div><font size="2"><span style="color:rgb(0,0,0);font-family:arial,sans-serif">Best wishes,</span></font></div><div><font size="2"><span style="color:rgb(0,0,0);font-family:arial,sans-serif">-Niamh </span></font></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 15 Jun 2023 at 09:33, Augustin Bussy <<a href="mailto:augustin.bussy@chem.uzh.ch" target="_blank">augustin.bussy@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div> <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 id="m_5749688154290583422m_-1054443464603033814appendonsend"></div> <hr style="display:inline-block;width:98%"> <div id="m_5749688154290583422m_-1054443464603033814divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> <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 Niamh O'Neill <<a href="mailto:niamh97oneill@gmail.com" target="_blank">niamh97oneill@gmail.com</a>><br> <b>Sent:</b> Wednesday, June 14, 2023 7:57 PM<br> <b>To:</b> cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:18928] RI_MP2 memory</font> <div> </div> </div> <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> -- <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" target="_blank">cp2k+unsubscribe@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"> https://groups.google.com/d/msgid/cp2k/cf2610e9-22be-4829-a355-f04729d1e7e0n%40googlegroups.com</a>.<br> </div> </div> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/mJtHrSg9Kuw/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/mJtHrSg9Kuw/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/GV0P278MB0370DFA61B6B344EC37E02DFD35BA%40GV0P278MB0370.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/GV0P278MB0370DFA61B6B344EC37E02DFD35BA%40GV0P278MB0370.CHEP278.PROD.OUTLOOK.COM</a>.<br> </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/CAKqjoGi6%2BbwKk8bwveeMvS8ZHE1_eFoJT0oP9Sa-NN5xotRjWA%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAKqjoGi6%2BbwKk8bwveeMvS8ZHE1_eFoJT0oP9Sa-NN5xotRjWA%40mail.gmail.com</a>.<br />