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Hi Niamh,</div>
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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>
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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>
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Best,</div>
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Augustin<br>
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<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 Niamh O'Neill <niamh97oneill@gmail.com><br>
<b>Sent:</b> Wednesday, June 14, 2023 7:57 PM<br>
<b>To:</b> cp2k <cp2k@googlegroups.com><br>
<b>Subject:</b> [CP2K:18928] RI_MP2 memory</font>
<div> </div>
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<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>
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