[CP2K-user] [CP2K:18950] RI_MP2 memory

[Niamh O'Neill]

Thank you both Augustin and Frederick for your replies.
The issue had been after the MP2 energy had been computed and so on the
gradient step.
Setting WF_CORRELATION%CONONICAL_GRADIENTS%FREE_HFX_BUFFER to FALSE seems
to have done the trick and it is now all working as expected.
Thank you very much for the help.
Best wishes,
-Niamh


On Thu, 15 Jun 2023 at 09:33, Augustin Bussy <augustin.bussy at chem.uzh.ch>
wrote:

> 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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