On Mon, Feb 13, 2012, setyanto md wrote:
>
> There is discrepancy between first and second simulation in the NonBond
> force calculation.
> My question is this problem will affect the accuracy of my simulation or
> not ?
I don't understand why you think there is a discpreancy. If you wish to
check on accuracy, run short simulations (say 50 steps) with both methods,
set ntpr=10 (or so) and look at the results, not the timings.
> What is the meaning of "Nonbond force 228587.86 (88.04% of Force)" ?
It means the jobs spent 228,000 seconds doing the nonbonded force calculation,
which was 80% of the total time spent calculating forces. Note that the
numbers you quote are under the "TIMINGS" section of the output.
....dac
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Received on Mon Feb 13 2012 - 05:00:02 PST
