On Sat, May 23, 2020, Samanta M wrote:
>
>Being quite new to amber I'm experiencing some difficulties with analyzing
>the output for Amber18 combined with AmberTools20 test.serial after
>installation. AmberTools tests were quite straightforward, and only the
>numbers differed slightly, as it should. Yet, for Amber I'm seeing more
>confusing .diff (some don't run at all due to "input files error") and I'm
>not sure if it is a thing of Amber18/AmberTools20
We never intended that any make this combination: Amber18 should be
combined with AmberTools19 -- both will be inside a directory tree
headed by "amber18".
AmberTools20 can be installed by itself, and will be in whatever
installation directory you specified in the run_cmake script; default is
"amber20".
Many test cases are shared between Amber and AmberTools, since sander
and pmemd share many common inputs and outputs. So, in your
combination, you are probably running the Amber18 executable vs the
Amber20 test suite. That won't be expected to work.
...good luck....dac
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Received on Sat May 23 2020 - 09:30:03 PDT
