QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: dua.harkishan@yahoo.com on March 28, 2022, 11:39
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I am running an AIMD simulation in ATK and I want to print the stress as well as the forces fx, fy and fz at each step of the AIMD run in the output log file. How to do that?
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Use a post_step_hook function, see https://docs.quantumatk.com/manual/Types/MolecularDynamics/MolecularDynamics.html and in particular the examples at the bottom of the page