Molecules are coming!
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Molecules are coming!
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Send message Joined: 23 Jul 19 Posts: 289 Credit: 464,119,561 RAC: 0            |
Dear crunchers. The new batches of molecules are coming! With them come the new credit system (200 credits per WU) and quorum validation. the expected runtime is 2-3 hours on a recent personal computer. You can also see a new beta application (NWChem long) that will be used for the bigger calculations we talked about. The inputs are ready since the poll, but I still have to perform some tests. Stay tuned! Kindly Benoit |
 Send message Joined: 14 Dec 19 Posts: 68 Credit: 45,744,261 RAC: 0
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a new beta application (NWChem long) that will be used for the bigger calculations we talked about. I'm eager to try these Longs. Let'er rip. |
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Send message Joined: 11 Oct 19 Posts: 3 Credit: 3,002,196 RAC: 0
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What is the expected run time for these long work units? |
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Send message Joined: 23 Jul 19 Posts: 289 Credit: 464,119,561 RAC: 0 |
What is the expected run time for these long work units? Several dozen hours in average, but to be certain we'll have to test and there will be extreme cases... |
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Send message Joined: 26 Aug 19 Posts: 15 Credit: 1,265,326 RAC: 0
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One question : I can see that the new application was already listed and checked in the application list of my profile, even though I had not check the "accept test application" checkbox. I actually checked it anyway, because I want to help with the testing, but wouldn't it be better not to add such beta app automatically to the list, especially if the test checkbox is not checked ? |
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Send message Joined: 23 Jul 19 Posts: 289 Credit: 464,119,561 RAC: 0 |
I don't control anything about it. I added the application in beta on the interface and that's it. |
 Send message Joined: 7 Feb 20 Posts: 10 Credit: 6,625,400 RAC: 0
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Hi, I'm running NWChem 0.17 (t1) All task completed within 2 hrs, but there is one that sitting for over 15 hrs. Should I let it finish? I'm afraid that other users might consider it as a bug and abort. |
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Send message Joined: 23 Jul 19 Posts: 289 Credit: 464,119,561 RAC: 0 |
You should let it calculate, it's probably an extreme case. |
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Send message Joined: 12 Dec 19 Posts: 3 Credit: 26,016,839 RAC: 0
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Several of my machines running .15 are at 36 hours and counting, while my slowest machine (2.3GHz XEON v3) is at a little over 72 hours and counting. Are these long work units the .15 build? |
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Send message Joined: 23 Jul 19 Posts: 289 Credit: 464,119,561 RAC: 0 |
The 0.15 and 0.16 are bogus. You can cancel them. |
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Send message Joined: 26 Aug 19 Posts: 15 Credit: 1,265,326 RAC: 0
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I don't control anything about it. I added the application in beta on the interface and that's it. Mmmm dommage... Il doit bien y avoir un moyen vu qu'ils ont prévu une case à cocher pour ça... mais bon c'est pas grave :) |
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Send message Joined: 7 Feb 20 Posts: 10 Credit: 6,625,400 RAC: 0
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You should let it calculate, it's probably an extreme case. 2d 12 hrs and 37 min I'm feeling lucky! still running |
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Send message Joined: 14 Dec 19 Posts: 68 Credit: 45,744,261 RAC: 0
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I caught some Longs last night but they're all single thread. I thought they were going to use 32+ threads. Maybe that's for o.19. 
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Send message Joined: 23 Jul 19 Posts: 289 Credit: 464,119,561 RAC: 0 |
I don't control anything about it. I added the application in beta on the interface and that's it. I checked the "beta" box and the application is in beta. On the other hand, on the user's profile the application is checked by default, but if the user has not checked the box 'participate to beta' then he will not get WU. |
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Send message Joined: 23 Jul 19 Posts: 289 Credit: 464,119,561 RAC: 0 |
I caught some Longs last night but they're all single thread. I thought they were going to use 32+ threads. Maybe that's for o.19. the application works well, I will be able to validate it (end of the beta) and start testing with 2 threads, then 4 and 8. I'm not sure that more than 8 is efficient. |
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Send message Joined: 14 Dec 19 Posts: 68 Credit: 45,744,261 RAC: 0
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One never knows until you try it. LHC ATLAS will use all CPU threads unless tamed like this: <app_config>
<app>
<name>nwchem_long</name>
<!-- Xeon E5-2699 v4 22c44t L3 Cache = 55 MB -->
</app>
<app_version>
<app_name>nwchem_long</app_name>
<plan_class>t1</plan_class>
<avg_ncpus>18</avg_ncpus>
<cmdline>--nthreads 18</cmdline>
</app_version>
</app_config>Then we can decide what works best for a given CPU model.
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Send message Joined: 4 Oct 19 Posts: 8 Credit: 3,108,300 RAC: 0
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An individual thread on the multi-threaded ATLAS application can take minutes to complete, so beyond a certain number of threads the time it takes waiting for the last thread to complete while all the other threads are idle led to inefficiencies. |
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Send message Joined: 14 Dec 19 Posts: 68 Credit: 45,744,261 RAC: 0
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An individual thread on the multi-threaded ATLAS application can take minutes to complete, so beyond a certain number of threads the time it takes waiting for the last thread to complete while all the other threads are idle led to inefficiencies.Yes, that's why I only run ATLAS single-threaded. Will NWChem behave the same way? I just got a t2 and a t8 so I'm watching for now. |
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Send message Joined: 3 Oct 19 Posts: 153 Credit: 32,412,973 RAC: 0
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Yes, that's why I only run ATLAS single-threaded. Will NWChem behave the same way? I just got a t2 and a t8 so I'm watching for now. Just set Max # CPUs 1 in your preferences. |
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Send message Joined: 14 Dec 19 Posts: 68 Credit: 45,744,261 RAC: 0
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Why??? I want 32 threads to test. It's set to No Limit. |
©2024 Benoit DA MOTA - LERIA, University of Angers, France