Hi!
I am trying to preform aMD on a system.
I was getting 8.06 ns/day using classical MD. When i tried using aMD,
the speed dropped to 6.38 ns/day.
My system has 238234 atoms (i.e. ~.2 million).
I am using TIP3P water in a box with periodic boundaries.
Protein being simulated is a dimer.
I am using a K20 GPU card for this simulation.
I am unable to understand why this speed drop happened when it should
accelerate and what can be done to fix this.
Please advice.
Regards
Abhilash
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Received on Sun Sep 11 2016 - 01:00:03 PDT
