PYSCFbeta: Quantum chemistry calculations on GPU

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Ian&Steve C.

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Message 61005 - Posted: 17 Jan 2024, 12:41:37 UTC

Yes, thanks! this works much better now.

more observed behavior. this batch seems to use less VRAM, and also more limited in CPU use. it's pretty much stuck to just 1 thread per process now. not sure if it's a consequence of the CPU limiting or some other change that limited the VRAM use, but these tasks run a bit slower than the last batch.

if it's bottlenecked by the CPU limiting, maybe there's a middleground? like letting it use up to 4 cores?

the lasst batch 2 days ago, on a Titan V I was running 2x in about 15mins total (7.5 mins per task). this new batch was doing about 25mins for two tasks (12.5mins per task). since VRAM use has gone down, I'm doing 3x in about 25-30mins (8.5-10mins per task). and I'm experimenting with 4x now as well. but the old tasks were undoubtedly faster for some reason.
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Message 61006 - Posted: 17 Jan 2024, 13:02:49 UTC - in response to Message 61005.  

The most recent WUs are just twice the size of the previous test set. There Are 100 molecules in each WU now, previously there were 50.
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Ian&Steve C.

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Message 61007 - Posted: 17 Jan 2024, 13:38:39 UTC - in response to Message 61006.  

oh ok, that explains it!
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Message 61008 - Posted: 17 Jan 2024, 13:52:04 UTC - in response to Message 61006.  

The most recent WUs are just twice the size of the previous test set. There Are 100 molecules in each WU now, previously there were 50.

I wouldn't complain if the credit per task was also doubled. ;)
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Ian&Steve C.

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Message 61009 - Posted: 17 Jan 2024, 15:08:44 UTC - in response to Message 61006.  

Steve,

Can you see if you can lift the task download limits? currently it looks like each schedule request will only send one task. instead of a few at a time.

and with multiple computers at the same location, coupled with the DoS protection on your network reventing multiple requests from the same IP, i get sched request failures pretty often, which is limiting how many tasks I can download and not allowing all the GPUs to work.

i know you probably can't do anything about the network DoS protections, but can you allow multiple tasks to download in a single request?
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Message 61010 - Posted: 17 Jan 2024, 16:22:01 UTC

I made fresh Linux Mint installation and it is OK for me now. Now I can dowload new WU.
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Message 61011 - Posted: 17 Jan 2024, 17:45:33 UTC - in response to Message 60963.  

The app will not work on GPUs with compute capability less than 6.0. It should not be sending them to these cards but I think at the moment this functionality is not working properly.

WUs are being sent to GPUs like GTX 960 (cc=5.2, 2 GB VRAM) and they fail. E.g.,
https://www.gpugrid.net/show_host_detail.php?hostid=550055
https://developer.nvidia.com/cuda-gpus
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Ian&Steve C.

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Message 61012 - Posted: 17 Jan 2024, 17:51:36 UTC - in response to Message 61011.  
Last modified: 17 Jan 2024, 17:53:02 UTC

The app will not work on GPUs with compute capability less than 6.0. It should not be sending them to these cards but I think at the moment this functionality is not working properly.

WUs are being sent to GPUs like GTX 960 (cc=5.2, 2 GB VRAM) and they fail. E.g.,
https://www.gpugrid.net/show_host_detail.php?hostid=550055
https://developer.nvidia.com/cuda-gpus


Steve mentioned that the scheduler blocks from low CC cards wasnt working properly.

best to uncheck QChem for GPU in your project preferences for those hosts.

Edit:
Sorry, disregard, I thought you were talking about your own host. Since that host is anonymous, not really anything to be be done at the moment. will just have to deal with the resends.
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Message 61013 - Posted: 17 Jan 2024, 18:18:22 UTC
Last modified: 17 Jan 2024, 18:22:16 UTC

When you send out WUs with 0.991C + 1NV BOINC does not assign a CPU core to that task. You should designate them 1C.
I've been changing my Use At Most N-2 CPUs to accommodate these tasks. If not they slow down significantly.

That GTX 960 I pointed out also has BOINC 7.7 installed and may be a Science United member so many failures can be expected. But with 7 errors allowed they'll probably find a qualified cruncher before they die.
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Message 61014 - Posted: 17 Jan 2024, 18:33:49 UTC

The 1,92GB file downloads with only ~19,75KBps.

No chance to get the file within the deadline.

I mentioned this problem multiple times in multiple threads. Seems like nobody cares even if the problem affects multiple users.
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Message 61015 - Posted: 17 Jan 2024, 18:47:36 UTC - in response to Message 61009.  

Steve,

Can you see if you can lift the task download limits? currently it looks like each schedule request will only send one task. instead of a few at a time.

and with multiple computers at the same location, coupled with the DoS protection on your network reventing multiple requests from the same IP, i get sched request failures pretty often, which is limiting how many tasks I can download and not allowing all the GPUs to work.

i know you probably can't do anything about the network DoS protections, but can you allow multiple tasks to download in a single request?


I've got this issue also. We need to be able to download multiple tasks in one request otherwise the GPU sits idle or grabs a backup project and thus will miss multiple requests until that task completes.
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Message 61016 - Posted: 17 Jan 2024, 19:33:59 UTC - in response to Message 61013.  

When you send out WUs with 0.991C + 1NV BOINC does not assign a CPU core to that task. You should designate them 1C.
I've been changing my Use At Most N-2 CPUs to accommodate these tasks. If not they slow down significantly.

That GTX 960 I pointed out also has BOINC 7.7 installed and may be a Science United member so many failures can be expected. But with 7 errors allowed they'll probably find a qualified cruncher before they die.

You can always override that with an app_config.xml file in the project folder and assign 1.0 cpu threads to the task.
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Message 61017 - Posted: 17 Jan 2024, 21:25:46 UTC - in response to Message 61014.  

Hello.
The 1,92GB file downloads with only ~19,75KBps.

I'm also encountering the issue of slow downloads on several hosts.
It would be nice if the project infrastructure worked a little bit faster on our downloads.
Thank you.
- - - - - - - - - -
Greetings, Jens
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Ian&Steve C.

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Message 61018 - Posted: 17 Jan 2024, 22:04:02 UTC - in response to Message 61017.  

Hello.
The 1,92GB file downloads with only ~19,75KBps.

I'm also encountering the issue of slow downloads on several hosts.
It would be nice if the project infrastructure worked a little bit faster on our downloads.
Thank you.


once this file is downloaded, you dont need to download it again. it's re-used for every task. the input files sent for each task are very small and will download quickly.
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Message 61019 - Posted: 18 Jan 2024, 2:56:16 UTC - in response to Message 61004.  
Last modified: 18 Jan 2024, 2:57:20 UTC

Here is a tale of 2 computers, one that was getting units, and the other was not.

https://www.gpugrid.net/hosts_user.php?userid=19626

They both have the same GPUGRID preferences.



I am getting tasks on both computers, now. So far, all tasks are completing successfully.



After running these tasks successfully for almost a day on both of my computers, now my BOINC manager, task tab, Remaining (estimated) "time" is telling approximately 24 days to complete on one computer and 62 days on the other, at the task's beginning, and incrementally counts down from there. The task actually completes successfully in a little over an hour. A few hours ago, they were showing the correct times to complete.

Everything else is working fine, but this is definitely unusual. Did anyone else observed this?
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Message 61020 - Posted: 18 Jan 2024, 3:13:07 UTC

Good morning.
Wu Pyscfbeta: Quantum Chemistry Calculations On GPU work well on my 1080TI and 1650TI.
Unfortunately on my GTX 970 with 4 GB VRAM, I receive many WUs but they quikly go in error.
I run with Debian 11 and the Nvidia 470 driver.
Is this material too old?
For the moment I have removed Quantum Chemistry on GPU (BETA) on this machine. Because I quickly arrived a daily maximum and would still want to do other wu gpugrid if there are any.
PC are like air conditioning, they becomes useless when you open Windows (L.T)

In a world without walls and fences, who needs windows and gates?
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Message 61021 - Posted: 18 Jan 2024, 4:25:39 UTC - in response to Message 61020.  

Good morning.
Wu Pyscfbeta: Quantum Chemistry Calculations On GPU work well on my 1080TI and 1650TI.
Unfortunately on my GTX 970 with 4 GB VRAM, I receive many WUs but they quikly go in error.
I run with Debian 11 and the Nvidia 470 driver.
Is this material too old?
For the moment I have removed Quantum Chemistry on GPU (BETA) on this machine. Because I quickly arrived a daily maximum and would still want to do other wu gpugrid if there are any.


The project admin said at the beginning that the application will only work for cards with compute capability of 6.0 or greater. This equates to cards of Pascal generation and newer.

Your GTX 970 is Maxwell with a compute capability of 5.2. It is too old for this app.
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Message 61022 - Posted: 18 Jan 2024, 7:17:09 UTC - in response to Message 60963.  

Okay ... the answer was in the first message:



The app will not work on GPUs with compute capability less than 6.0. It should not be sending them to these cards but I think at the moment this functionality is not working properly.



Désolé pour le dérangement ;)
PC are like air conditioning, they becomes useless when you open Windows (L.T)

In a world without walls and fences, who needs windows and gates?
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Message 61023 - Posted: 18 Jan 2024, 15:21:10 UTC - in response to Message 61022.  

OMG, LOL, I love this and must go abuse it...

PC are like air conditioning, they becomes useless when you open Windows (L.T)
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Message 61026 - Posted: 18 Jan 2024, 15:48:02 UTC - in response to Message 61016.  

When you send out WUs with 0.991C + 1NV BOINC does not assign a CPU core to that task. You should designate them 1C.
I've been changing my Use At Most N-2 CPUs to accommodate these tasks. If not they slow down significantly.

That GTX 960 I pointed out also has BOINC 7.7 installed and may be a Science United member so many failures can be expected. But with 7 errors allowed they'll probably find a qualified cruncher before they die.

You can always override that with an app_config.xml file in the project folder and assign 1.0 cpu threads to the task.

I know I can. What about the many people that leave BOINC on autopilot?
I've seen multiple instances of 5 errors before a WU got to me. It's in Steve's best interest.
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