Re: [AMBER-Developers] AMBER Master Branch

From: David A Case <>
Date: Fri, 20 May 2016 07:22:56 -0400

On Mon, May 16, 2016, Charles Lin wrote:
> I was hoping if anyone had time they'd be able to help test out the
> current changes to pmemd in the master branch. We plan on pushing out
> this patch in around 2-2.5 weeks time. It has been sitting in the
> master branch since AMBER16 release. Its a fairly big update that
> increases performance around 1.2x-2x for CPU therefore it effects a lot
> of key files and routines in the code.

The new code compiles and passes all the tests on Intel 16.0.3 + MKL
under Linux.

Can you say where we should look for performance increases? My tests on
the jac benchmark for the serial code show no change in timings, compared to
the amber16-with-patches branch. Haven't tried any other benchmarks yet.
(CPU is Intel(R) Xeon(R) CPU E5-2650 v3 . 2.30GHz.)


AMBER-Developers mailing list
Received on Fri May 20 2016 - 04:30:04 PDT
Custom Search