Re: [AMBER] CUDA and driver version for Nvidia Titan Black and Titan Z GPUs cluster

From: David Cerutti <>
Date: Fri, 7 Sep 2018 13:46:41 -0400

We recommend CUDA 9.1 or 9.2 because of the performance benefits of the
latest compilers (also the speed of compilation itself is improved).
However, for Amber14 I'm not sure what compilers will work. You can
probably run CUDA8 for a compromise between the old and new Amber.
However, we have found some issues that were fixed in Amber18 (and
retroactively in Amber16) but did not get ported all the way back to
Amber14. Upgrading is always a good idea!


On Fri, Sep 7, 2018 at 1:37 PM Karolina Mitusińska (Markowska) <> wrote:

> Dear Amber Developers and Users,
> I would like to ask you about cluster configuration.
> We are using Amber14 on our Nvidia Titan Black and Titan Z clusters. We are
> now running on CUDA 6.5 and 343.19 driver. Because we are also running on
> Ubuntu 14.04 and it's a bit old fashioned now, we want to upgrade to Ubuntu
> 18.04 and also (for other reasons) to Amber18.
> Can you suggest the driver and CUDA version that will suit us?
> And will that configuration run smoothly with Amber14 also?
> Thanks for your help!
> Best regards
> Karolina Mitusińska
> PhD student
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Received on Fri Sep 07 2018 - 11:00:02 PDT
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