As of version 17 GIST can be sped up via OpenMP. Be careful though as
cpptraj does not benefit from hyperthreading, so only use as many
threads as you have actual cores (set via OMP_NUM_THREADS environment
variable).
-Dan
On Mon, Aug 27, 2018 at 2:36 AM M RCC <mkr3j2c1.gmail.com> wrote:
>
> Dear Amber users,
> Running GIST calculations takes more time. Is there any way to speed up the
> calculation? and Is it possible to run parallel?
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Received on Tue Aug 28 2018 - 10:00:02 PDT
