NWChemEx

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[VENETO] boboviz

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Message 1412 - Posted: 29 Apr 2021, 20:08:23 UTC

Interesting new version of NWChem: NWChemEX
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Jim1348

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Message 1413 - Posted: 30 Apr 2021, 10:26:05 UTC - in response to Message 1412.  

Good find. I have been wondering about biofuels recently, having not heard much about them for some time.
I hope we can help develop some.
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Aurum
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Message 1419 - Posted: 12 May 2021, 17:53:26 UTC
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damotbe
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Message 1691 - Posted: 5 Mar 2022, 8:40:26 UTC

Thomas Cauchy could explain this better than I could. NWChemEX is not suitable for our uses (small molecules) and brings nothing in terms of performance
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Aurum
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Message 1694 - Posted: 5 Mar 2022, 11:13:08 UTC - in response to Message 1419.  
Last modified: 5 Mar 2022, 11:14:01 UTC

https://www.hpcwire.com/2021/04/29/nwchemex-computational-chemistry-code-for-the-exascale-era/?cid=em&source=elo&campid=iags_WW_iagsdn_EMNL_EN_2021_CPDP%20May%202021%20Newsletter_C-MKA-22968_T-MKA-24655&content=iags_WW_iagsdn_EMNL_EN_2021_CPDP%20May%202021%20Newsletter_C-MKA-22968_T-MKA-24655&elq_cid=7043539&em_id=69404&elqrid=f450d6d804f341bb920db53b2588668a&elqcampid=44367&erpm_id=10164110
When I first read this article I thought here's a way to get more work done on BOINC. But then I realized it was intended for supercomputers:
“This change lets us develop methods to optimize the code over time and not force the code to run on a specific implementation. In terms of optimization, we are enabling different levels of parallelization within and across tensor contraction expressions. This allows us to tune the parallelization strategy to the specific execution,” states Sriram Krishnamoorthy, a laboratory fellow and computer scientist at Pacific Northwest National Laboratory. The change will also enable NWChemEx to run on the Intel Ponte Vecchio GPU units that will be incorporated in Aurora.
https://www.servethehome.com/intel-ponte-vecchio-is-a-spaceship-of-a-gpu/
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Message 1697 - Posted: 6 Mar 2022, 16:03:16 UTC

Most of the work units finish reasonably quickly, but I have one on here at the moment, which is showing 99.999% complete. Sounds like a faulty unit to me, are there any LONG work units at the moment?
Wave upon wave of demented avengers march cheerfully out of obscurity into the dream.
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Jim1348

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Message 1698 - Posted: 6 Mar 2022, 18:42:53 UTC - in response to Message 1697.  

Most of the work units finish reasonably quickly, but I have one on here at the moment, which is showing 99.999% complete. Sounds like a faulty unit to me, are there any LONG work units at the moment?

I don't think there are any longs. It is a bad work unit. I see them on Windows, but not Linux, which does not use VirtualBox here.
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Message 1699 - Posted: 6 Mar 2022, 19:10:13 UTC

This unit has 21+ hours on it.
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Jim1348

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Message 1700 - Posted: 6 Mar 2022, 20:33:50 UTC - in response to Message 1699.  

This unit has 21+ hours on it.

If the CPU usage is near zero (that is, the CPU time is much less than the total time), it will go on forever.

It is easy to check that with BoincTasks. It shows the CPU % directly, and gives a red marker when it is low.
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