Thank you Chris for providing recognition of this issue.
-Steve
Chris Neale wrote:
I have encountered noticeable differences while using the pull code
with the -shuffle -sort options in parallel, as opposed to running in
serial or in parallel without the options. Using -shuffle -sort, the
I have encountered noticeable differences while using the pull code with
the -shuffle -sort options in parallel, as opposed to running in serial
or in parallel without the options. Using -shuffle -sort, the dynamics
of the molecule of interest appears to be unaffected by the pulling
potential.
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