To whom this may concern,
I am performing simulations for a system that is modeled with a
Buckingham potential and PME for the electrostatic interactions. I
have developed my forcefield file such that non-bonded cross terms
are listed in a table, and also 1-4 interactions are listed in a
table with an LJ type of potential.
On 16 processors, I am able to run my system for 0.5ns in a day. If
I map the potential to an LJ, I am able to achieve 2.5ns in a day.
Does anyone have any idea as to where my performance loss may be
occurring? Are there any special compilation or run-time flags that
I should be using?
Thank you,
Andrew
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Andrew Paluch
Department of Chemical and Biomolecular Engineering
University of Notre Dame du Lac
apal...@nd.edu
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