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

Niamh O'Neill niamh97oneill at gmail.com
Wed Jun 14 17:57:53 UTC 2023


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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