On Mon, Mar 20, 2017, paul wrote:
>
> My simulations started crashing and I soon realized that a dramatic
> increase in memory consumption was at fault. I am using the NMR center
> of mass distance restraints and after the version change a four window
> replica system jumped in memory usage.
Are you using the same inputs, or are you now using "nfe" or something like
that? Posting your mdin input file + restraints would probably be helpful.
We would also benefit by knowing how many atoms are involved in the
center-of-mass calculation. Checking to see what happens if you reduce that
number might be informative. And, are you using lots of COM restraints, or
just a few?
What you report does sound like a bug/regression, but we need information
requested above to even know which routines to look at.
...thx...dac
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Received on Mon Mar 20 2017 - 08:00:03 PDT
