[gmx-users] Re: Effect of pressure coupling frequency on gpu simulations
trayder.thomas at monash.edu
Wed May 22 06:47:14 CEST 2013
Sorry guys, I used the raw text field to make the message easier to read and
noticed it didn't come through on the email.
If you view it on the user forum you can see the note and mdp file.
The note was:
For optimal performance with a GPU nstlist (now 10) should be larger.
The optimum depends on your CPU and GPU resources.
You might want to try several nstlist values.
Changing nstlist from 10 to 50, rlist from 0.9 to 0.951
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