On 11/29/12 12:51 PM, Albert wrote:
On 11/29/2012 06:44 PM, Szilárd Páll wrote:
Hi Albert,
That claim is false. The current mdrun-opnemm version only supports the
CUDA OpenMM plugin and even that is not fully supported as we don't have
enough resources to maintain the code.
We will make sure to get the false claim of ATI GPU support removed from
the OpenMM website.
Cheers,
--
Szilárd
PS: we are looking for volunteers to maintain the Gromacs OpenMM
integration and in the lack of such people we will have to resort to
dropping OpenMM support post-4.6.
Hello Szilard:
thanks for kind comments. If there are not so much people use openMM,
probably you can consider give it up. Currently I am using NVIDIA GTX590 GPU
acceleration with Gromacs4.6 without openMM support, and it works fine (I did
some tests comparing with CPU running results for my system). If I were you, I
will save my time and energy focus on current version and road.
This would be very unfortunate, I think, but I understand the need to focus on
the most feasible development, using the time people have to commit to it, and
perhaps priorities are elsewhere. We invested heavily in a few GPU workstations
in recent years with the intent of doing a lot of GPU-enabled implicit solvent
simulations. Without the GPU, the implicit solvent code is severely limited
without fixes to the parallelization on CPU.
It seems that the same issues (i.e. one cannot use more than 2 processors for a
run) still persist thus far in the development of 4.6, with the focus of using
GPU's in a more generalized way, but without OpenMM, implicit solvent
simulations (in my hands at least) are not worth it. Of course, running
explicit-solvent simulations on GPU is quite nice, but still, the point stands
that the implicit code is rendered largely obsolete without GPU.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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