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Message boards :
Number crunching :
LLM
(Message 62391)
Posted 29 Apr 2025 by Boca Raton Community HS Post:
If I am interpreting this correctly (and by looking at a failed task we attempted to run), this package is not included with the downloaded work unit? While analyzing the failure log, it timed out because it could not connect to huggingface.co which seems to host LLMs and such. Can this data not be included with the actual work unit? |
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Message boards :
Frequently Asked Questions (FAQ) :
Intel GPU's
(Message 62205)
Posted 13 Feb 2025 by Boca Raton Community HS Post: Fair enough, was looking at Intel Battlemage, seems to be the best perf for the money at the moment, guess ill stick to Nvidia. The B580 is pretty good for the price but just not for this work. If you plan to use it for other distributing computing projects, it can be good but make sure that there are applications implemented by the project that can use the Arc B series. They are few and far between right now. |
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3)
Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61406)
Posted 11 Mar 2024 by Boca Raton Community HS Post: There are not for this project (at this time). |
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4)
Message boards :
News :
ATM
(Message 61368)
Posted 4 Mar 2024 by Boca Raton Community HS Post:
I can say that running 4x on the 4090 has pushed the GPU harder than any other work in the context of power utilization but are running really smoothly. I won't probably run 4x for too long though- pulls almost 400w(!) (never goes above 58c though). My time estimations look like they are working on the systems I have checked today. Edit: Time estimation is not accurate on all of our systems (yet). |
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Message boards :
News :
ATM
(Message 61362)
Posted 3 Mar 2024 by Boca Raton Community HS Post: Gonna go out on a limb here and say a very high percentage of the computers that look for work units from you are Windows based. Why on earth would you design something for Linux first? Very, very little in the world of computational science starts in Windows. You should see the world of genomics! Basically nothing can be accomplished in Windows. |
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Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61261)
Posted 13 Feb 2024 by Boca Raton Community HS Post: bonjour, Maybe try a different version. I have always used Windows (and still do on some systems) but use Linux Mint on others. Really user friendly and a very similar feel to Windows. |
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7)
Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61214)
Posted 8 Feb 2024 by Boca Raton Community HS Post: We have definitely noticed a sharp decrease in "errors" with these tasks. Steve (or anyone), can you offer some insight into the filenames? As example: inputs_v3_ace_pch_ms_gc_filt_af05_index_263591_to_263591-SFARR_PYSCF_ace_pch_ms_gc_filt_af05_v4-0-1-RND5514_2 Are there two different references to version? I see a "_v3_" and then a "_v4-0-1". Then, the app version: v1.04 I thought that "_v4-0-1" would equate to the app version, but it doesn't look like it does. Thanks! |
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8)
Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61207)
Posted 7 Feb 2024 by Boca Raton Community HS Post: I am somewhat new to MPS and I understand the general concept, but what do you mean when you say it is set to 40%? Thank you for the explanation! |
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Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61202)
Posted 6 Feb 2024 by Boca Raton Community HS Post: pututu, have you had any failed tasks? Ian&Steve C. reports ~10% failure rate with 12GB so I am curious about 16GB. I am guessing this is about the minimum for error-free (related to memory limitations) processing of the current work. Wow, the A100 is powerful. I can't believe how fast it can chew through these (well, I can believe it, but it's still amazing). I am somewhat new to MPS and I understand the general concept, but what do you mean when you say it is set to 40%? |
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10)
Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61199)
Posted 5 Feb 2024 by Boca Raton Community HS Post:
We did this as well this morning for the 4090 GPUs since they have 24GB but with E@H work. To little VRAM to run QChem at 2x but too much compute power left on the table for running them at 1x. |
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11)
Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61198)
Posted 5 Feb 2024 by Boca Raton Community HS Post: pututu, have you had any failed tasks? Ian&Steve C. reports ~10% failure rate with 12GB so I am curious about 16GB. I am guessing this is about the minimum for error-free (related to memory limitations) processing of the current work. |
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12)
Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61180)
Posted 2 Feb 2024 by Boca Raton Community HS Post: Are you running them at 1x and with how much VRAM? Trying to get a feel for what the actual "cutoff" is for these tasks right now. I am still feeling 24GB VRAM is needed for the success running 1x and double that for 2x. Thanks for the info. If you don't mind me asking- how many ran (in a row) without any errors? |
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13)
Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61177)
Posted 2 Feb 2024 by Boca Raton Community HS Post: sometimes more than 12GB as about 4% (16 out of 372) of my tasks failed all on GPUs with 12GB, all running at 1x only for the v3 batch. not sure how much VRAM is needed to be 100% successful. I did have one success that was a resend of one of your errors from a 4090 24GB. so i'm guessing you were running that one at 2x and got unlucky with two big tasks at the same time. Correct- I was playing around with the two 4090 systems running these to make some comparisons. And you are also correct- it seems that even with 24GB, running 2x is still not really ideal. Those random, huge spikes seem to find each other when running 2x. |
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14)
Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61175)
Posted 2 Feb 2024 by Boca Raton Community HS Post: 14 tasks of the latest batch completed successfully without any error. Are you running them at 1x and with how much VRAM? Trying to get a feel for what the actual "cutoff" is for these tasks right now. I am still feeling 24GB VRAM is needed for the success running 1x and double that for 2x. |
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15)
Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61172)
Posted 2 Feb 2024 by Boca Raton Community HS Post: Even that 16GB GPU had one failure with the new v3 batch Based on the times of tasks, it looks like those were running at 1x? |
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16)
Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61167)
Posted 2 Feb 2024 by Boca Raton Community HS Post: Agreed- it seems that there are fewer spikes and most of them are in the 8-9GB range. A few higher but it seems less frequent? Difficult to quantify an actual difference since the work units can be so different. Is there a difference in VRAM usage or does the actual work unit just happen to need less VRAM? |
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17)
Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61162)
Posted 2 Feb 2024 by Boca Raton Community HS Post: New batch just come through- seeing the same VRAM spikes and patterns. |
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18)
Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61160)
Posted 2 Feb 2024 by Boca Raton Community HS Post: Boca, This was wild... For a single work unit: Hovers around 3-4GB Rises to 8-9GB Spikes to ~11GB regularly. Highest Spike (seen): 12.5GB Highest Spike (estimated based on psensor): ~20GB. Additionally, Psensor caught a highest memory usage spike of 76% of the 48GB of the RTX A6000 for one work unit but I did not see when this happened or if it happened at all. I graphically captured the VRAM memory usage for one work unit. I have no idea how to imbed images here. So, here is a Google Doc: https://docs.google.com/document/d/1xpOpNJ93finciJQW7U07dMHOycSVlbYq9G6h0Xg7GtA/edit?usp=sharing EDIT: I think they just purged these work units from the server? |
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19)
Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61149)
Posted 2 Feb 2024 by Boca Raton Community HS Post: that looks like a driver issue. This is 100% correct. Our system with 2x RTX a6000 (48GB of VRAM) has had 500 valid results and no errors. They are running tasks at 2x and they seem to run really well (https://www.gpugrid.net/results.php?hostid=616410). In one of our systems with 3x RTX a4500 GPUs (20GB), as soon as I changed running 2x of these tasks to 1x, the error rate greatly improved (https://www.gpugrid.net/results.php?hostid=616409). I made the change and have had 14 tasks in a row without errors. When I am back in the classroom I think I will be changing anything equal to, or less than, 24GB to only run one task in order to improve the valid rate. Has any tried running MPS with these tasks, and would it would make a difference in the allocation of resources to successfully run 2X? Just curious about thoughts. |
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20)
Message boards :
News :
PYSCFbeta: Quantum chemistry calculations on GPU
(Message 61137)
Posted 31 Jan 2024 by Boca Raton Community HS Post:
I have been running 2x for these (I can't get them to run 3x or 4x via app config file but it doesn't look like there are any cued tasks waiting to start). Good to know that others have seen this too! I have seen a MASSIVE reduction in time these tasks take today. |
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