On Thu, Oct 01, 2020, SHAUNAK BADANI wrote:
> 2. Why doesn't pmemd.cuda.MPI work, or kindly explain how to fix the
> small box error, or any workarounds?
The answer to "why" is quite technical, and has to do with exactly how
the GPU version handles lists of nonbonded interactions. As the message
indicates, the workaround is to use the CPU version. Upside is that
small systems are not that expensive--the alanine dipeptide should not
really require a GPU.
Another workaround is to just make your system bigger, generally by
adding more water molcules.
....dac
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Received on Fri Oct 02 2020 - 08:30:03 PDT
