On Fri, Mar 18, 2022, Scott Le Grand wrote:
>Okeydokey, nobody cares. Therefore it's a bug and I'm going to fix it. Test
>will be updated to reflect this. What SM revision should I use for the test
>reference files?
??!? How fast do you expect people to respond? I looked at this and didn't
see any obvious error -- the two routines are called at different places:
gpu_pressure_scale only when ntp>0 and barostat=1, whereas gpu_update_box
is only called when re-weighting trajectories.
But I don't know the code here. Clearly, you must be convinced that a,b,c
need to be updated when reweight is > 0. I'll try to look at what behavior
changes when you make the change. But I'm travelling to the ACS meeting
tomorrow, so you may disappointed if you require immediate feedback.
....dac
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Received on Fri Mar 18 2022 - 10:30:02 PDT
