Hi,While running a large-unit-cell zeolite model with Zacros 4.0 MPI, we identified several source-code issues that can cause memory corruption, incorrect halo sizing, or complete simulation deadlocks. We patched and tested two of the most critical issues locally and diagnosed two others.I have attached a detailed report containing the causes, relevant source lines, proposed patches, verification tests, and minimal reproducer inputs. These issues may affect other large or multidentate models, so I believe they are important to address in a future release.Please let me know if any additional information or testing would be helpful.
Last edit: 6 hours 7 minutes ago by Admin. Reason: Attachment made private as it contains snippets of Zacros code, which is proprietary.
Thank you for bringing these issues to our attention. Please note that the Zacros 4.0 MPI implementation does not support multidentate species. Regarding the other issues, we will take a look at the report you shared and we are happy to also communicate offline to fix the problems.
As the report you attached contained snippets of Zacros code, we have made this attachment private. In case you follow up with further such reports/attachments, please share them as private files (or feel free to just email them to us).
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