Molecules are coming!

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damotbe
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Message 485 - Posted: 3 Feb 2020, 16:10:53 UTC

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
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Aurum
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Message 516 - Posted: 7 Feb 2020, 14:27:44 UTC - in response to Message 485.  

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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Message 526 - Posted: 7 Feb 2020, 23:19:05 UTC - in response to Message 485.  

What is the expected run time for these long work units?
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damotbe
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Message 527 - Posted: 7 Feb 2020, 23:23:13 UTC - in response to Message 526.  

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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[AF>Le_Pommier] Jerome_C2005

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Message 532 - Posted: 8 Feb 2020, 19:03:57 UTC

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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damotbe
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Message 533 - Posted: 8 Feb 2020, 21:46:25 UTC - in response to Message 532.  

I don't control anything about it. I added the application in beta on the interface and that's it.
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Message 535 - Posted: 9 Feb 2020, 5:39:53 UTC - in response to Message 527.  


Several dozen hours in average, but to be certain we'll have to test and there will be extreme cases...


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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damotbe
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Message 536 - Posted: 9 Feb 2020, 9:20:58 UTC - in response to Message 535.  

You should let it calculate, it's probably an extreme case.
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Message 537 - Posted: 9 Feb 2020, 13:44:43 UTC - in response to Message 527.  
Last modified: 9 Feb 2020, 13:51:25 UTC

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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damotbe
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Message 538 - Posted: 9 Feb 2020, 15:44:44 UTC - in response to Message 537.  

The 0.15 and 0.16 are bogus. You can cancel them.
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[AF>Le_Pommier] Jerome_C2005

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Message 539 - Posted: 10 Feb 2020, 22:30:13 UTC - in response to Message 533.  

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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Message 540 - Posted: 11 Feb 2020, 2:40:57 UTC - in response to Message 536.  
Last modified: 11 Feb 2020, 2:41:24 UTC

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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Message 549 - Posted: 12 Feb 2020, 15:43:56 UTC

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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damotbe
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Message 550 - Posted: 12 Feb 2020, 15:57:54 UTC - in response to Message 539.  

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 :)


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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damotbe
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Message 551 - Posted: 12 Feb 2020, 15:59:26 UTC - in response to Message 549.  

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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Aurum
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Message 552 - Posted: 12 Feb 2020, 16:28:06 UTC

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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Message 554 - Posted: 12 Feb 2020, 18:07:30 UTC - in response to Message 551.  

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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Message 555 - Posted: 12 Feb 2020, 18:54:00 UTC - in response to Message 554.  
Last modified: 12 Feb 2020, 18:54:17 UTC

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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Message 556 - Posted: 12 Feb 2020, 19:14:23 UTC - in response to Message 555.  

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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Message 558 - Posted: 12 Feb 2020, 21:38:08 UTC - in response to Message 556.  

Why??? I want 32 threads to test. It's set to No Limit.
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