Talk:Molecular modeling on GPUs

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Chemistry Mid‑importance

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ATI?

I know F@H is done on ATI GPUs (I do it) which is molecular modeling, but this article has no information about it. --98.220.250.244 (talk) 20:19, 13 September 2009 (UTC)[reply]

Not tere yet

This article is presenting molecular modelling on GPU as a reality, I tend to disagree, not yet, it is very promising but in beta test level. I think it is a bit wrong to cite OpenCL as the specifications haven't been finalised yet and that it is a high level API to generate pseudo code, as far as I am aware modelling code using the GPU is mostly written in nVidia CUDA and possibly ATI Close to metal. This is certainly the case for NAMD, VMD and OpenMM that are partially ported to CUDA. Also all this GPU code is still in beta and the GPU support is quite limited, for example the OpenMM version of GROMACS only works for non-bonded interactions and the preview version was only suporting implicit water. This is far from being at the level of production simulations. There are also some stability issues, I have been testing NAMD and GROMACS on nVidia Tesla C1060 cards and it is far from being that good for larger system yet. This article is a bit disingeneous as the technology is still very embryonic, though very promising. Blastwizard (talk) 16:05, 17 December 2009 (UTC)[reply]

OpenCL definitely should not be here. Fortunately it was removed.

I see the periodic attempts advertising of some inappropriate things here, but nevertheless can not agree that the article itself disingenuous. Already there are many real programs using this technology. I personally use them for my calculations. It works.P99am (talk) 17:30, 3 March 2010 (UTC)[reply]

If OpenMM only works for non-bonded interactions than this is a good idea. There is no need moves on the GPU the whole program.P99am (talk) 17:43, 3 March 2010 (UTC)[reply]

OpenCL is completely capable of Molecular Modelling. Whatever past arguments there were are no longer the case. IRWolfie- (talk) 21:43, 3 December 2011 (UTC)[reply]

Currently, OpenCL has a very limited use, while the calculations in CUDA are ubiquitous.P99am (talk) 13:04, 5 December 2011 (UTC)[reply]

I'm not sure what you mean by a "very limited use". Octopus for example uses OpenCL. The topic is Molecular modeling on GPUs not Molecular modeling on CUDA. The article as it stands does not show that. IRWolfie- (talk) 15:10, 5 December 2011 (UTC)[reply]

This is the first example that I heard. Thank you. If you have this information it would be nice to add in article.

Why is this edit by the IP address being reverted? [1]IRWolfie- (talk) 21:47, 3 December 2011 (UTC)[reply]

I'd add as well that nothing was specifically enabled by CUDA, OpenCL etc. you were always able to write boilerplate to achieve the same - thats not just hypothetical either, its precisely how GPGPU became a thing at all... 18:59, 13 March 2017 (UTC)

Deletion?

Does this really deserve an article? It doesn't really give any reasoning why Molecular modelling on GPUs is particularly notable. IRWolfie- (talk) 21:28, 3 December 2011 (UTC)[reply]

This is something that we've been waiting for a long time. As soon as the NVIDIA published CUDA technology, immediately came programs using it in the molecular modeling. Now, almost all well-known programs are using this technology and several new specialized appeared.P99am (talk) 13:13, 5 December 2011 (UTC)[reply]

This does not address my notability concerns. Plenty of different fields make use of GPUs extensively. IRWolfie- (talk) 15:11, 5 December 2011 (UTC)[reply]

I do not quite understand the question. I believe that each person professionally engaged in molecular modeling at least aware of it. Is this a notability?P99am (talk) 16:45, 5 December 2011 (UTC)[reply]

GPUs may be commonly used for molecular modelling, but for a topic to exist on wikipedia WP:GNG must be satisfied. Molecular modelling uses many different architectures but for molecular modelling on GPUs something must exist to show why it in particular is notable. IRWolfie- (talk) 19:41, 5 December 2011 (UTC)[reply]

Specify more precisely what you see the problem? What you see inconsistency to WP:GNG?

(No many different architectures in common use. There are supercomputers, clusters, personal computers and GPU. Each of them deserves the article.)P99am (talk) 11:10, 6 December 2011 (UTC)[reply]

The article sounds like non-encyclopedic cross-categorization. You do not make an article on each type, you add them as section to existing articles. IRWolfie- (talk) 18:00, 7 December 2011 (UTC)[reply]

Why cross-categorization? This is one well-defined subject. Moreover, the famous subject. P99am (talk) 14:54, 8 December 2011 (UTC)[reply]

GPGPU is a notable subject, Molecular modelling is a notable subject. This is the cross-categorization. I still think the topic is not notable in and off itself. I don't propose the content be deleted, just merged into another article. IRWolfie- (talk) 15:07, 8 December 2011 (UTC)[reply]

Equally well you might said that the railroad is a cross-categorization of the road, and iron. But let's wait what others chemists will say. P99am (talk) 10:59, 9 December 2011 (UTC)[reply]

Article name

The article name is not grammatically correct. It should read Molecular Modeling on GPUs. IRWolfie- (talk) 09:38, 15 December 2011 (UTC)[reply]

Opening paragraph, whole article, feels wrong

The writing style is strange, but also some of the content is incorrect or misleading. This entire page feels out of place tbh... — Preceding unsigned comment added by 81.109.212.181 (talk) 18:57, 13 March 2017 (UTC)[reply]

WP:FIXIT? Sizeofint (talk) 20:00, 13 March 2017 (UTC)[reply]

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