Re: [AMBER] laptop GPU support

From: Benjamin D Madej <>
Date: Wed, 1 Aug 2012 18:14:05 +0000

I think some other people on this mailing list can comment about Amber's support of certain NVIDIA GPUs. However, I wanted to add a note about NVIDIA laptop GPUs and linux.

One caveat on using NVIDIA GPUs with laptops: NVIDIA does not support NVIDIA Optimus in its linux driver currently. I think that NVIDIA would like to get it working, but there's been ongoing "issues" between NVIDIA and linux developers... Take a look at the news.

I've personally played around with some of the open source community developed fixes like bumblebee. As of six months ago, I couldn't get it working for my laptop. After wasting a lot of time, I eventually gave up and just bought a desktop NVIDIA GPU.

Also, you might want to get a lot of ice packs for when your laptop heats up running pmemd.CUDA.

Ben Madej
Walker Molecular Dynamics Lab

From: Jason Swails []
Sent: Wednesday, August 01, 2012 5:29 AM
To: AMBER Mailing List
Subject: Re: [AMBER] laptop GPU support

Amber supports all GPUs with CUDA 'compute' capability higher than 1.3
(which is the first revision with double precision support in hardware).

A (wikipedia) reference that has a good list of GPUs and their compute
capabilities is here: --
and the 640M and 650M have compute capability 3.0. They are not yet
supported, I don't think, but they will be not too long in the future. The
630M is not on the list, but I think it's in the same family as the other

I'm not sure what performance you should expect, as the number of compute
cores in mobile cards is typically lower than the corresponding desktop
graphics card. I've also not seen any reports about GPU performance in
laptops... (and don't forget that the GPU will also be rendering the
screen, so it won't be fully dedicated to Amber calculations, which may or
may not work in the first place).


On Wed, Aug 1, 2012 at 6:08 AM, Thomas Evangelidis <>wrote:

> Dear AMBER developers,
> I am about to buy a new laptop so I would like to know if AMBER supports,
> or will support in the future, any of the following GPUs:
> NVIDIA GeForce GT 630M, 640M or 650M
> Thank you in advance,
> Thomas
> _______________________________________________
> AMBER mailing list

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER mailing list
AMBER mailing list
Received on Wed Aug 01 2012 - 11:30:02 PDT
Custom Search