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Message 40568 - Posted: 21 Mar 2015 | 14:56:04 UTC

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

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Message 40570 - Posted: 21 Mar 2015 | 17:47:00 UTC - in response to Message 40568.

Thanks for the heads-up Matt :)
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Message 40572 - Posted: 22 Mar 2015 | 4:22:58 UTC

Wow, kudos to a new application! I won't be able to help with this one, but it's nice that you guys are breathing new life into the project, and I hope you find success with it :)

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Message 40585 - Posted: 22 Mar 2015 | 21:14:25 UTC - in response to Message 40568.

3 days after I strip my Linux system down!

SSE4 Processors:

Intel Intel Penryn processors (SSE4.1 supported) Intel Nehalem processors and newer (SSE4.1, SSE4.2 and POPCNT supported) Intel Silvermont processors (SSE4.1, SSE4.2 and POPCNT supported) Intel Haswell processors and newer (SSE4.1, SSE4.2, POPCNT and LZCNT supported) AMD AMD Barcelona-based processors and newer (SSE4a, POPCNT and LZCNT supported) AMD Bulldozer-based processors and newer (SSE4a, SSE4.1, SSE4.2, POPCNT and LZCNT supported) AMD Bobcat-based processors (SSE4a, POPCNT and LZCNT supported) AMD Jaguar-based processors and newer (SSE4a, SSE4.1, SSE4.2, POPCNT and LZCNT supported)


Ref: http://en.wikipedia.org/wiki/SSE4#Supporting_CPUs
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Message 40586 - Posted: 22 Mar 2015 | 21:14:42 UTC - in response to Message 40568.

OK, I"m running 3 Linux hosts. My check of /proc/cpuinfo seems to indicate that two of three are sse4 capabile. Is this particular app required both (sse4 cpu and a GPU), or sse4 cpu only.

And did just one user get all those Quantum Chemistry "jobs", or does the server only count users when tasks are completed?

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Message 40587 - Posted: 22 Mar 2015 | 22:17:32 UTC - in response to Message 40586.
Last modified: 22 Mar 2015 | 22:22:08 UTC

The app is called Linux running on an AMD x86_64 or Intel EM64T CPU and it's an (mt) version. See GPUGrid's apps
(mt) means Multi Thread, so it is an mt CPU app.
Don't know if also requires a GPU or not, or what type of GPU that might be (the other mt app is for CPU + AMD GPU), but the AMD mt app is described as Molecular Dynamics for CPU and AMD GPUs, whereas this app is just described as Quantum Chemistry.
There is nothing in the server status page to indicate.
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Message 40588 - Posted: 22 Mar 2015 | 22:24:55 UTC - in response to Message 40587.
Last modified: 22 Mar 2015 | 22:31:13 UTC

The app is called Linux running on an AMD x86_64 or Intel EM64T CPU and it's an (mt) version.


That's it. No GPU, no Windows.
Also, it will only go to hosts with px capable of SSE4.2 and POPCNT.

Matt

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Message 40607 - Posted: 24 Mar 2015 | 23:28:55 UTC

<core_client_version>7.4.8</core_client_version>
<![CDATA[
<message>
Maximum disk usage exceeded
</message>
<stderr_txt>

</stderr_txt>
]]>


x3.

Log:

"Exceeded disk limit: 294.80MB > 286.10MB".

Free space: 128GB, no restrictions for boinc (max disk usage: 128GB). What the hell? :(

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Message 40619 - Posted: 25 Mar 2015 | 22:27:07 UTC - in response to Message 40607.

<core_client_version>7.4.8</core_client_version>
<![CDATA[
<message>
Maximum disk usage exceeded
</message>
<stderr_txt>

</stderr_txt>
]]>


x3.

Log:

"Exceeded disk limit: 294.80MB > 286.10MB".

Free space: 128GB, no restrictions for boinc (max disk usage: 128GB). What the hell? :(

The disk usage limit is set in the <workunit> definition, as

<rsc_disk_bound>300000000.000000</rsc_disk_bound>

or whatever.

In other words, it's set on the server, by the server operators. Nothing to do with your local settings.

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Message 40622 - Posted: 25 Mar 2015 | 23:02:54 UTC - in response to Message 40585.

Intel Intel Nehalem processors and newer (SSE4.1, SSE4.2 and POPCNT supported)

This makes it easy: anything "Core ix" will do. This includes Nehalem, Westmere, Sandy Bridge, Ivy Bridge, Haswell, Broadwell, Skylake and whatever comes next (Cannonlake). This includes all mobile and Xeon versions of them.

Anything "Core 2" or older doesn't have the features.

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Message 40722 - Posted: 31 Mar 2015 | 12:10:54 UTC - in response to Message 40619.


The disk usage limit is set in the <workunit> definition, as

<rsc_disk_bound>300000000.000000</rsc_disk_bound>

or whatever.

In other words, it's set on the server, by the server operators. Nothing to do with your local settings.


Thx :)

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Message 40990 - Posted: 30 Apr 2015 | 2:29:38 UTC - in response to Message 40568.

Any word on getting more of the Quantum Chemistry jobs into the queue?

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Message 41002 - Posted: 1 May 2015 | 20:35:14 UTC - in response to Message 40990.

Any word on getting more of the Quantum Chemistry jobs into the queue?


Coming soon

Matt

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Message 41123 - Posted: 22 May 2015 | 11:05:56 UTC - in response to Message 41002.

Any word on getting more of the Quantum Chemistry jobs into the queue?


Coming soon

Matt


Any new info?

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Message 42844 - Posted: 26 Feb 2016 | 15:52:31 UTC - in response to Message 41123.


Coming soon

Matt


Any new info?


:-(

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Message 44622 - Posted: 4 Oct 2016 | 17:39:08 UTC

No quantum chemistry this year....

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Message boards : News : New application: Quantum Chemistry