From NWChem
Viewed 360 times, With a total of 2 Posts
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Just Got Here
Threads 1
Posts 1
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| 12:04:52 AM PDT - Thu, Nov 3rd 2011 |
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Hi, I want to obtain resp charges with the existence of point charges. Can the current version of NWCHEM can do this? And, I heard that NWCHEM will release GPU version. When? If yes, will this GPU version of NWCHEM can obtain resp charges with the existence of point charges?
Please let me know.
Thanks in advance.
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 2
Posts 285
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| 11:44:22 AM PST - Mon, Nov 7th 2011 |
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I believe you should be able to get RESP charges of a molecule in the presence of point charges.
The NWChem developers are working on modules in the code that can run on GPUs. Currently we have the TCE-CCSD(T) and a prototype plane-wave module, but these are not ready to be released to the public. We are not building a fully GPU based code from scratch but rather are working to bring compute intensive modules to GPUs. With the convergence of CPU and GPU onto one chip, we are working towards the hybrid CPU/GPU programming model.
Bert
[QUOTE=Loftyambition Nov 3rd 7:04 am]Hi, I want to obtain resp charges with the existence of point charges. Can the current version of NWCHEM can do this? And, I heard that NWCHEM will release GPU version. When? If yes, will this GPU version of NWCHEM can obtain resp charges with the existence of point charges?
Please let me know.
Thanks in advance.
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Just Got Here
Threads 2
Posts 4
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| 1:22:01 PM PST - Thu, Nov 10th 2011 |
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Sorry...
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...for the mistake in posting.
Davide
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Edited On 1:27:55 PM PST - Thu, Nov 10th 2011 by Davide
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