| 3:31:29 AM PDT - Fri, Jul 27th 2018 |
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Hi,
Is there a current set of QA test results that you get from your nightly tests for NWChem 6.8.1, and that you could provide in place of the QA test validation results in QA/tests?
I have compiled NWChem 6.8.1 on an Intel cluster with MPI and I have run the QA/doNightlyTests.mpi and QA/doalltests.mpi test suites. There are many differences that are rounding error (probably - some relative differences are 1.0e-4), some differences that are program failures (memory set too small in the input file, other), and there are some differences that look like they are because the validation results are from such an old version of NWChem that the outputs are different (QA/tests/tce_cr_eom_t_ozone, other).
I understand that you need the old QA test validation results to test your development, but users installing NWChem only want to be sure that their test results match your test results for the version they install. Using the old validation results gives too many false-positives to be a good QA check (15% of the tests in doNightlyTests.mpi fail: 10% rounding error, 5% larger error; 20% of the tests in doalltests.mpi fail: 12% rounding error, 8% larger error).
Mark
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