NWChemEx
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NWChemEx
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Send message Joined: 13 Sep 19 Posts: 69 Credit: 399,347 RAC: 0   
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Interesting new version of NWChem: NWChemEX |
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Send message Joined: 3 Oct 19 Posts: 153 Credit: 32,412,973 RAC: 0     
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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. |
 Send message Joined: 14 Dec 19 Posts: 68 Credit: 45,744,261 RAC: 0
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Send message Joined: 23 Jul 19 Posts: 289 Credit: 464,119,561 RAC: 0    |
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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Send message Joined: 14 Dec 19 Posts: 68 Credit: 45,744,261 RAC: 0
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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=10164110When 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/ |
 Send message Joined: 3 Oct 19 Posts: 33 Credit: 197,169 RAC: 0
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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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Send message Joined: 3 Oct 19 Posts: 153 Credit: 32,412,973 RAC: 0
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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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Send message Joined: 3 Oct 19 Posts: 33 Credit: 197,169 RAC: 0
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This unit has 21+ hours on it. Wave upon wave of demented avengers march cheerfully out of obscurity into the dream. |
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Send message Joined: 3 Oct 19 Posts: 153 Credit: 32,412,973 RAC: 0
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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. |
©2024 Benoit DA MOTA - LERIA, University of Angers, France