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richard-evans / vampire

Atomistic simulator for magnetic materials
GNU General Public License v2.0
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Checkpoints and mean values #72

Closed milton-persson closed 1 year ago

milton-persson commented 2 years ago

Whenever I load checkpoint files there is a jump in the data for any mean, like mean-magnetisation-length. The image attached shows the example in tests/time-series/, slightly modified, stopped twice and continued from checkpoint files, at the kinks in the mean-magnetisation-length. checkpoint-test

It seems the data counter (stats::data_counter) is reset even when checkpoint files are loaded, or just initialized to 0. I can't quite figure it out but it would be great if this could be fixed soon.

Input and material file: (had to change the extension to upload them) input.txt Co.txt

richard-evans commented 1 year ago

Yes this was an oversight! I've added support for magnetisation, specific heat and susceptibility in the latest develop branch, so for a continued simulation the averages are kept. These are also still compatible with older checkpoints.