On Fri, Sep 13, 2024, Téletchéa Stéphane wrote:
>
>This is just to state that contrary to the manual indication, the
>default value is not set, but let to "-1"
For the CPU versions of sander and pmemd, the default value for vlimit is
20. The GPU version does not support vlimit tests. It sets the default
value to -1 (partially to indicate this); I think if one overrides the
deafult in a GPU run, nothing changes, since vlimit is not used anyway.
You are correct that the manual doesn't indicate that the GPU version
differs from the CPU version. Section 22.6 lists differences between
GPU and CPU, but failed to mention this one. I'll try to get this fixed.
Since the original post showed vlimit errors, that user must have been using
a CPU executable. Note that a vlimit exception is "fixed" by truncating the
absolute magnitude of the velocity at the vlimit value. This is sometimes
helpful in stabilizing systems, and allowing them to proceed. The messages
themselves are just for information (i.e. they are not error messages).
Repeated vlimit messages need to be investigated, and tracking down the true
origin of the problem is often not very simple.
....dac
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Received on Sun Sep 15 2024 - 19:30:02 PDT
