Re: GPU acceleration by using ATI video card

From: Axel Kohlmeyer (
Date: Fri Dec 14 2012 - 03:04:27 CST

On Fri, Dec 14, 2012 at 9:49 AM, Aron Broom <> wrote:
> I believe that at the moment this is true.
> For the time being, you can consider some alternatives. I believe OpenMM
> will function with ATI cards, and hence, I suspect the GPU enhanced

OpenMM only used to work well (and fast) for folding_at_home calculations,
which are all implicit solvent jobs (well, at least that is what i am seeing on
the machine that i am co-managing).

> functions in GROMACS will also do the same. I thought also that LAMMPS
> allows ATI cards?

LAMMPS has two different GPU support modules (with different functionality).
one of them can be retargeted to generate either CUDA or OpenCL code, which
in turn makes it work on ATI/AMD. indeed, i have one node with 4x firepro cards
and you can run LAMMPS on them. there is support for the usual "bio" force
fields, but CHARMM support is (currently) lacking CMAP support.

> OpenCL used to be fairly inferior to CUDA by all accounts (I'm speaking from
> 2nd hand knowledge, so could easily be very wrong) but my impression is that
> things are much more equivalent now, so perhaps both will be supported
> eventually. From a GPU computing perspective this can only be a good thing,
> as nVidia's pseudo-monopoly is not ideal.

don't get your hopes up. considering the financial woes that AMD is in,
they simply don't have the funds to support proper development of the
drivers and utilities. they've been letting people go left and right.

even nvidia's attempts to entice people to jump onto the GPU bandwagon
these days have a ring of desperation to it.


> ~Aron
> On Fri, Dec 14, 2012 at 3:28 AM, dongsheng lei <>
> wrote:
>> Hello,
>> I want to run GPU accelerated NAMD on my computer which has a ATI video
>> card. However, according to the NAMD user guide and online information, GPU
>> accelerated NAMD can only function with nvidia video cards, which are
>> CUDA-capable. I want to know does it mean that we can not run GPU
>> accelerated NAMD by using ATI video card in any case, currently?
>> I heard that NVIDIA Contributes CUDA Compiler to Open Source Community and
>> wish we can use ATI video cards to run NAMD with GPU acceleration in the
>> future.
>> Best wishes to you,
>> Dongsheng Lei
> --
> Aron Broom M.Sc
> PhD Student
> Department of Chemistry
> University of Waterloo

Dr. Axel Kohlmeyer
International Centre for Theoretical Physics, Trieste. Italy.

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