[gmx-users] cutoff-sch​eme in CPU& GPU

Yorquant Wang wangykoo at gmail.com
Sat May 24 15:51:06 CEST 2014

Hi, all

    Recelly I am testing the speed of GMX4.6 on our new supercomputer.
There are two parameters "cutoff-scheme " and "nstlist ".
       for GPUs I uesd:
           nstlist                  = 20
       I found the speed is fast.

  I have tested if I use "cutoff-scheme=Verlet" combined with
"nstlist=20" for CPUs, the speed was pretty fast. Could I use the same
parameter for CPUs?

Yukun Wang
PhD candidate
Institute of Natural Sciences && College of Life Science, Shanghai Jiao
Tong University
Cell phone: 13621806236.
China Shanghai

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