On Wed, Oct 13, 2021, Ravi Abrol wrote:
>
>The test diff file had multiple "possible FAILURE" lines:
><---
>logs/test_at_serial/2021-10-12_00-46-31.diff
>possible FAILURE: check
>/usr/local/amber20///AmberTools/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue/test_statistics.out.dif
>possible FAILURE: (ignored) check
>/usr/local/amber20/AmberTools/src/FEW/examples/test/calc_a_1t/AMT/pqr_snaps/AMT_rec.pqr.3.dif
>possible FAILURE: (ignored) check min.out.dif
The failures marked "ignored" are expected, and you don't need to worry
about them. You should look at the files in the MMPBSA_Decomp_Residue
folder to see what happened. (But only if you are planning to use
MMPBSA in its residue-decompostion mode.)
The CUDA test failures are unexpected. You should look at a few of the .dif
files (and the associated outputs) to see if there is some type of problem
that shows up repeatedly. If you can report details of one of the CUDA
failures, that might trigger recognition.
I don't have access to a 3080Ti myself.
....dac
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Received on Wed Oct 13 2021 - 06:30:02 PDT
