On Wed, Jan 11, 2023, Adam Jarmula via AMBER wrote:
>
>MMGBSA from AmberTools 22 does not produce decomposition output, even
>though the main results along with the csv file are produced. The main
>results look correct. All files from the computation have been retained.
>The errors are reported as follows:
>
> File
>"/net/software/testing/software/Amber/22.0-intel-2021b-AmberTools-21.2/lib/python3.9/site-packages/MMPBSA_mods/amber_outputs.py",
>line 1956, in _parse_all_begin
> raise DecompError('Mismatch in number of decomp terms!')
>DecompError: Mismatch in number of decomp terms!
>Error occurred on rank 0.
I think we would need to know more information about how you asked for
decomp output. Try running the analysis (perhaps on a shorter trajectory)
using the serial version. That might help some.
....dac
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Received on Mon Jan 16 2023 - 11:00:05 PST
