Bug fix in stress/force routine producing Infinity/NaN. #7
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Wrong way of passing IN/OUT variable to a subroutine.
elinscott
approved these changes
Oct 5, 2022
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Ooof, fantastic work finding this bug. To test your changes I merged this branch with add_tests and the tests -- which previously returned Infs and NaNs -- now pass (see here for details).
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Wrong way of passing IN/OUT variables to the subroutine that checks and applies PBCs. This causes Infinity and/or NaN at run time if compiling with gfortran with optimization.