Re: [AMBER] ΑΠ: Regarding dihedral scanning

From: Jason Swails <>
Date: Fri, 5 Jun 2015 07:39:03 -0400

Please do not ask a new question by replying to an old thread. It adds
confusion and makes it harder to search for the answer in the future.
Instead, send a new email to and pick a descriptive

On Fri, Jun 5, 2015 at 5:51 AM, Antonios Kolocouris <>

> is there any comparative benchmark in ns/day, for running amber MD of DHFR
> all atoms (~24000 atoms) with GPU970 (1660 cores) and 980 (2048 cores)? I
> mean to decide if there is a big difference between these cards on relative
> efficiency in ns/day.

​There was a recent thread comparing the GTX 780 (2304 CUDA cores) with a
GTX 760 (1652 CUDA cores), and the latter had ~1/3 of the performance of
the former.

Based on these results, I would expect the 970 vs. 980 comparison to be
closer, but the 980 to still be measurably faster (say, around 1.5x to 2x
faster). If someone else has actual numbers, hopefully they will chime in,
but this at least gives a baseline.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Fri Jun 05 2015 - 05:00:02 PDT
Custom Search