large error when setting StressForceOutput for training #385
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I want to get stress for NPT simulations. I change ForceOutput to StressForceOutput, but the validation error becomes extremely large. My yaml file is attached. How to solve it? Thank you very much! |
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Answered by
Linux-cpp-lisp
Nov 19, 2023
Replies: 1 comment 1 reply
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Neither ForceOutput nor StressForceOutput should go after RescaleEnergyEtc; see |
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1 reply
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Thank you very much! |
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Answer selected by
Linux-cpp-lisp
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Neither ForceOutput nor StressForceOutput should go after RescaleEnergyEtc; see
example.yamlin Allegro for an example.