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

From: David A Case <>
Date: Mon, 10 Sep 2018 09:20:55 -0600

On Fri, Sep 07, 2018, Karolina MitusiƄska (Markowska) wrote:
> 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?

It may (or may not) be involved to have a single configuration that works
well with both Amber14 and Amber18. The GPU code in Amber18 is *much*
better than that in Amber14; are you sure you need the latter?

Amber18 will work fine with Ubunutu 18.04, using gcc7 and CUDA version 9.2,
and current NVIDIA drivers (not sure what the number is).

To support Amber14 (roughly): use the "alternatives" apt-get capability to
install whatever compilers you currently have on Ubuntu 14.04. Then, you can
try to use those compilers to compile Amber14's pmemd.cuda, and see if that
executable will work with the current CUDA and NVIDIA drivers. If it works,
(and, as far as I can tell, there is a good chance it will) you are set to go.

(You *could* try compiling Amber14 pmemd.cuda with gcc7/gfortran7, perhaps
fixing things that are broken.)

If not, I don't know how to proceed without having a dual-boot or pair
of virtual machines, one with your current configuration and one with
Ubuntu18.04. Maybe someone on the list has a better idea.

For more information about drivers, etc., please visit

....good luck....dac

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Received on Mon Sep 10 2018 - 08:30:03 PDT
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