Re: [AMBER] Amber18 and CUDA 9.2

From: Nikolay N. Kuzmich <>
Date: Fri, 8 Jun 2018 14:53:00 +0300

Dear David, Amber users and developers,

I have edited the aforementioned configure2 script and
successfully configured pmemd.cuda for CUDA 9.2. During the installation
messages like "warning: Instruction 'shfl' without '.sync' is deprecated
since PTX ISA version 6.0 and will be discontinued in a future PTX" occured
- it's hard to say if it's critical.
All the tests have been passed. The OS is OpenSuse Leap 15.0, the GPU in
use was
GeForce 970 GTX.
Please remind me how to set the seed value to be the same for different MD
runs - just to use the same ig value, ig>0?

Kind regards,

Message: 16
Date: Wed, 6 Jun 2018 08:15:20 -0400
From: David A Case <>
Subject: Re: [AMBER] Amber18 and CUDA 9.2
To: AMBER Mailing List <>
Content-Type: text/plain; charset=us-ascii

On Wed, Jun 06, 2018, Nikolay N. Kuzmich wrote:
> browsing the last AMBER reflector mail I came across the topic
> "Installing GPU version Amber18".
> So in principle Amber18 works well with CUDA 9.2?
> If the post-installations test results are OK, one can use it without
> worries?
> I am asking because of the troubles with installing CUDA 8.0, 9.0 and 9.1
> on my desktop with OpenSuse 15 and Ubuntu 16.04 LTS. On the contrary, CUDA
> 9.2 installing was successful (at least for OpenSuse 15 and Tumbleweed).

CUDA 9.2 seems to work fine for me on Ubunutu 18.04, but I only did the
installation a few days ago, and there is no testing beyond the test
cases. I'd certainly recommend running a short simulation on *your*
system, comparing GPU and CPU results, before starting any long
simulations. But that is good advice no matter with versions of codes
you are using.

Note that right now, you have to edit $AMBERHOME/AmberTools/src/configure2,
and modify the test that doesn't allow version 9.2. Once we get a little
more experience, I'll post an update to do that.

And, please post problems if you run across them. The code in Amber18
was frozen back in March, and we are just now testing 9.2.

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Received on Fri Jun 08 2018 - 05:00:03 PDT
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