[CP2K-user] [CP2K:18928] RI_MP2 memory

[Augustin Bussy]

Hi Niamh,

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.

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.

Best,
Augustin


________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Niamh O'Neill <niamh97oneill at gmail.com>
Sent: Wednesday, June 14, 2023 7:57 PM
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18928] RI_MP2 memory

Dear CP2K developers,

I am attempting to compute energies and forces for a system containing 6 Na Cl ions each and 52 waters at RI_MP2 level.
I am having issues in terms of memory, and get a segmentation fault for invalid memory reference.
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.

Do you know why these issues might be happening?

I have attached my input files below.
Thank you in advance for the help.
Best wishes,
-Niamh

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