QuChemPedIA@home

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Cruncher Pete
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#1 QuChemPedIA@home

Post by Cruncher Pete » Sun Oct 06, 2019 12:02 am

Surprised nobody picked this up to date:

https://quchempedia.univ-angers.fr/athome/
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#2 Re: QuChemPedIA@home

Post by Dirk Broer » Sun Oct 06, 2019 1:24 am

Do you have the invitation code then?
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#3 Re: QuChemPedIA@home

Post by Cruncher Pete » Sun Oct 06, 2019 6:03 am

Invitation Code: 3VwMu3-e7Cg32
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#4 Re: QuChemPedIA@home

Post by Dirk Broer » Sun Oct 06, 2019 1:22 pm

Thanks! They did not accept the code you supplied, but a new one popped up after I pressed 'join'.
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#5 Re: QuChemPedIA@home

Post by davidBAM » Wed Jan 01, 2020 11:17 am

this is now a FB project and looks awkward enough to where it might put people off. A chance of some points perhaps?
I think this is fool-proof but could you just try it for me please? • There are 10 types of people in the world; those who understand binary, and those who don’t
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#6 Re: QuChemPedIA@home

Post by Bryan » Wed Jan 01, 2020 2:29 pm

There is a native Linux app that doesn't require VBox and it runs quite well. The only caveat is you need to turn HT OFF if you have more than 32 threads. The app issues the taskset command 0xFFFFFFFF that puts all running WU onto the 1st 32 threads. Quite often the program launches child processes and every time one of those starts it reissues the 32 thread taskset affinity mask so you can't even setup your own script to use more than 32 threads.

I asked damotbe to change the affinity mask to allow at least 72 threads but he said that they don't currently have a programmer so it may or may not happen at some point.
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#7 Re: QuChemPedIA@home

Post by davidBAM » Wed Jan 01, 2020 2:32 pm

So I guess it doesn't help to run several instances of 32 threads?

Is it worth trying with HT on and a different project on threads 33-and-up ?
I think this is fool-proof but could you just try it for me please? • There are 10 types of people in the world; those who understand binary, and those who don’t
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#8 Re: QuChemPedIA@home

Post by Bryan » Wed Jan 01, 2020 2:46 pm

No, regardless of how many instances are run ALL QuChem WU will be assigned to the 1st 32 threads with the taskset affinity mask.

You could certainly run another project on the top 32 threads but then you are using HT and the QuChem WU will take twice as long as running with threads vs cores. The Wu take from 18 - 30 hours running with HT off (IIRC).

Of course you could always get off your lazy butt and turn HT OFF .... just sayin' :roll:
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#9 Re: QuChemPedIA@home

Post by davidBAM » Wed Jan 01, 2020 2:51 pm

Naw - won't be doing that. It would take all day to put monitor / keyboard on all the headless workstations. We can't all afford server mobo with IPMI :D

If I left HT on but only ran 32 threads on the 2990wx machines, would that be ALMOST the same as turning HT off ?

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#10 Re: QuChemPedIA@home

Post by Bryan » Wed Jan 01, 2020 3:13 pm

No, you would wind up with the top 2 dies sitting idle and all 32 WU stuck on the 16 cores of the bottom 2 dies.

BTW, unless they've changed the WU do NOT checkpoint so once started you want to make sure they keep on keepin' on.

When they 1st started the project ALL WU were assigned to the 1st thread on each CPU so it had 2 threads available for processing. I had a script that ran every 2 minutes and would set the affinity mask for 72 threads. Needless to say, I was kicking some butt since I could use all threads. They changed the executable/wrapper so it would set the affinity mask to the 1st 32 threads/cores. The script is no longer useful because the program launches child processes quite frequently and every time a new one launches it issues the taskset command and slams ALL running executables to the 1st 32 threads.

HERE is a link to a php implementation but as a I said, all child processes issue the affinity mask so it isn't all that useful anymore.

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#11 Re: QuChemPedIA@home

Post by davidBAM » Wed Jan 01, 2020 3:20 pm

30 hours with no checkpointing !!!!! Sounds as bad as SRbase

I'll maybe try it on one 2990wx with HT off but, man, when I said 'difficult', I didn't realise how bdooly difficult.

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#12 Re: QuChemPedIA@home

Post by Bryan » Wed Jan 01, 2020 5:47 pm

The server status is showing the avg to be 1.7 hours so I guess they are running a shorter batch of WU now.

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#13 Re: QuChemPedIA@home

Post by Hal Bregg » Sat Jan 04, 2020 11:31 am

davidBAM wrote:
Wed Jan 01, 2020 3:20 pm
30 hours with no checkpointing !!!!! Sounds as bad as SRbase

I'll maybe try it on one 2990wx with HT off but, man, when I said 'difficult', I didn't realise how bdooly difficult.
SRBase has checkpoints. The progress bar doesn't reflect actual percentage of work done if you restart the task (see stderr.txt file for actual work progress).

More about checkpoints in this thread
http://srbase.my-firewall.org/sr5/forum ... =1001#4460
Last edited by Hal Bregg on Sat Jan 04, 2020 1:04 pm, edited 1 time in total.
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#14 Re: QuChemPedIA@home

Post by davidBAM » Sat Jan 04, 2020 11:34 am

Oh, TYVM. That would certainly help a lot

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#15 Re: QuChemPedIA@home

Post by Megacruncher » Sat Jan 04, 2020 10:53 pm

I only joined this project yesterday. Mostly because I hadn't noticed it before.
It doesn't seem to be causing any problems and the credit isn't too bad. As well as getting some FB points for us I'm making it my next million credit target.
I notice an issue above about it not working well with hyperthreading. But my experience suggests that it is working okay. My Threadripper 1950X 16-Core Processor Linux machine is running 32 WU at a time without error and is more or less matching a 32 CPU instance on my Threadripper 2990WX 32-Core Processor, also Linux, machine.
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#16 Re: QuChemPedIA@home

Post by Bryan » Sat Jan 04, 2020 11:44 pm

The problem isn't hyperthreading. The issue is it slams ALL WU onto the 1st 32 threads of a machine. If you only have 32 threads then it isn't an issue.

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#17 Re: QuChemPedIA@home

Post by Alez » Sun Jan 05, 2020 1:48 am

It also seems to require quite a bit of memory. Had more than a few tasks sitting with waiting for memory whilst running it.
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#18 Re: QuChemPedIA@home

Post by Megacruncher » Sun Jan 05, 2020 4:48 pm

I just tried it on Windows. Total wipeout. 169 tasks. 169 errors. I'll stick to Linux.

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#19 Re: QuChemPedIA@home

Post by Bryan » Sun Jan 05, 2020 11:32 pm

Linux runs native, Win runs VBox.

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#20 Re: QuChemPedIA@home

Post by Megacruncher » Sun Jan 05, 2020 11:44 pm

Bryan wrote:
Sun Jan 05, 2020 11:32 pm
Win runs VBox.
I'll not bother then!

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