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Rare Bug: MaxEigenvalue Write for HessianInt #29

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Omegaice opened this issue Feb 26, 2015 · 0 comments
Open

Rare Bug: MaxEigenvalue Write for HessianInt #29

Omegaice opened this issue Feb 26, 2015 · 0 comments
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@Omegaice
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With current master (63480a7) running the following test produces an error very rarely. It is an error in the outputted eigenvector file and the max_eigenvalue is incorrect.

python test.py -t tests/wwdomain_CHARMM_VACUUM_HESSIAN.conf --verbose

Expected: 0.000000, Actual: -14.455000, Difference: 14.455000

Built on OS X with GCC 4.9.1 and standard lapack.
@Omegaice Omegaice added the bug label Feb 26, 2015
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@Omegaice