Hi Michael,
In addition to Dan's recommendations, I'll just point out that the
"Attempting MC barostat change: Failed" message itself is not an error.
Such messages just indicate whether the MC barostat changed the box size
("Success") or not ("Failed"), and a well-behaved simulation will have both
messages.
Did you post the entire mdout file? If it really crashed at 5000 steps,
then proceed with Dan's suggestions. But if the simulation completed
normally, you do not need to worry about the MC barostat messages.
--Niel
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Received on Tue Mar 15 2016 - 10:00:03 PDT
