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Message boards : Number crunching : Quantum Chemistry

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TJ
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Message 40563 - Posted: 20 Mar 2015 | 23:30:09 UTC

Hello Matt I see a new queue:Quantum Chemistry. What is that about and on which GPU's (and/or CPU's) will it run?
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[CSF] Thomas H.V. DUPONT
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Message 40569 - Posted: 21 Mar 2015 | 17:46:28 UTC - in response to Message 40563.

Hello Matt I see a new queue:Quantum Chemistry. What is that about and on which GPU's (and/or CPU's) will it run?

Hi,

I've introduced a new application, called "Quantum Chemistry".
We'll be using this to perform preparatory calculations on the small molecules that we simulate in our molecular dynamics simulations. This will help us to improve the quality of our simulations.

This app is restricted to Linux hosts with a processor that's SSE4-capable.

The first few WUs are failing, no need to report anything here just yet. I'm behind the curtain monitoring everything.

Matt

https://www.gpugrid.net/forum_thread.php?id=4041&nowrap=true#40568
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[CSF] Thomas H.V. Dupont
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www.crunchersansfrontieres

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Message boards : Number crunching : Quantum Chemistry

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