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How to judge the consistency and accuracy of MOPAC tests |
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Unfortunately, no. Besides time and date stamps, the numerical behavior of MOPAC will change a small amount depending on compiler, compiler flags, and choice of BLAS/LAPACK library. None of these things promise reproducible floating-point arithmetic to all decimal digits. Many iterative methods in MOPAC can amplify small numerical changes into larger effects in rare cases. |
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Does the content of the output file of each test have to be the same except for the time inside? If you delete the time inside the .out file and then calculate its sha256sum value, will the sha256sum value be the same every time the generated file is generated?
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