I have received 4 'Quantum chemistry calculations on GPU' WU, 3 of them calculated successfully on 2 linux machines with 4080 and 4070ti.
Example here:
https://www.gpugrid.net/result.php?resultid=33727490
150 credits per successful WU? Seems odd.

I've had 3 failures and 3 successes. Seems to be test tasks. Interesting bit is that they seem to be employing Nvidia Tensor core calculation paths.

Very little written into the result.txt file and they use very little of the card's resources.

Let's hope that these precursor test tasks are an indication of more substantive QC tasks. Similar to what we see on the ATMbeta app.

Hello,

Steve here from the computational science lab.

This is indeed a new test app (just for linux at the moment). You may be getting some test jobs for this app if you have selected the run test applications option.

There will be in depth post about the new app soon and then once we have it running properly some substantial work!

I did now catch the card using VRAM and power resources if I just ignore what nvidia-smi is telling me which gpu has the job task on it. Nvidia-smi is getting confused with these QC test tasks but reports properly for the ATMbeta python tasks.

About 7.6 GB of VRAM usage on the gpu and brief bursts of full power usage of the gpu. Up to 76GB of virtual memory used for the python process on the cpu.


Thanks for the QC task news Steve. Looking forward to the real work to come.

(You can't use https for images at this project - the web software is too old)

Saw a big batch of work units yesterday for this project and all of them were successful on our end. For a relatively early beta, that's fantastic. What are others seeing with that big batch?

No issues running, ran at 2x on our systems without issues. Are there no checkpoints for these work units? I did notice that when I had to exit BOINC a few times to make some changes to the app config.

I think no checkpoints right now. but they at least restart from the beginning without an error.

VRAM utilization was greatly reduced from the previous batch (which I like since it lets you more easily run more than one at a time). runtime was roughly twice as long as the previous batch as the admin indicated that the tasks were twice as large (100 molecules instead of 50)

the application makes use of FP64 hardware and high performing FP64 Nvidia cards show great benefit. Titan V, V100, P100 will perform the best here. the FP64 performance of most other GeForce/Quadro cards are much lower. My Titan V runtimes look to be about 3x faster than your 4090 for example. power draw fluctuated between 80-150W per card, probably about 120W average per card.

I processed about 1500 of the tasks from yesterday on my 16x Titan Vs, would have been more but I was having a lot of issues getting enough work due to the task download limits, the rate i was completing them per host, and the limits in how often a single IP is allowed to make requests at this project.
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Makes sense. Were you running them 1x or 2x?

1,500 tasks is incredible- with no invalids?

i was running them mostly at 3x. one system I was running them at 4x actually to see if the VRAM was sufficient. it was fastest overall at 4x with ~2000s runtimes. so the fastest tasks were completing in about 8.5 minutes effective.

no invalids.
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I would really appreciate it if the task requirements and properties such as VRAM requirement and no chechkpointing, only Linux or Windows, etc would be highlighted in the preference section right were you mark the sub projects that you would like to support. That would save us volunteers a lot of time instead of finding out eventually that your GPU isn't capable of handling them or by digging through pages and pages of forum entries.

You should PM Gianni or Toni and point them at your post request. Steve, the developer for the science app discussed here has nothing to do with the project web pages.

But if you brought this request nicety to Gianni, he may decide to add this additional project and subproject requirements to the subproject selection page in Project Preferences.

Ok Keith. Thanks for the info. I will ask nicely. :-)

For quite a while now, only QC tasks have been available, with sometimes more than 100.000 unsent tasks, as seen in the project status page.

All other subprojects have obviously been stopped, which excludes all Windows crunchers from participating in GPUGRID :-(
Is this the way GPUGRID will go now ?

What computer/os does it take to run the Quantum chemistry calculations on GPU? I've got a powerful Windows 11 machine with a top end I-9 processor and NVIDIA RTX 4090 sitting here idle.

What computer/os does it take to run the Quantum chemistry calculations on GPU? I've got a powerful Windows 11 machine with a top end I-9 processor and NVIDIA RTX 4090 sitting here idle.

What computer/os does it take to run the Quantum chemistry calculations on GPU? I've got a powerful Windows 11 machine with a top end I-9 processor and NVIDIA RTX 4090 sitting here idle.

Got one task where all eight hosts are failing due to "Nuclear gradients of %s not converged" at step #6
https://www.gpugrid.net/workunit.php?wuid=28944368

Heads up: problem with new Linux BOINC installation script.

This will affect new users only - existing users need not make any adjustments.

BOINC makes substantial use of a BOINC data directory, which for many Linux flavours has become established at '/var/lib/boinc-client/'. Instead, the new BOINC installer creates it at '/var/lib/boinc/'.

This breaks the current Quantum Chemistry application, which fails with

Heads up: problem with new Linux BOINC installation script.

This will affect new users only - existing users need not make any adjustments.

BOINC makes substantial use of a BOINC data directory, which for many Linux flavours has become established at '/var/lib/boinc-client/'. Instead, the new BOINC installer creates it at '/var/lib/boinc/'.

This breaks the current Quantum Chemistry application, which fails with

FileNotFoundError: [Errno 2] No such file or directory: '/var/lib/boinc-client/.cupy'

(see errors for host 625407)

If you have sudo access to your machine (and I assume you do, if you are installing your own software), you should find /var/lib/boinc, and ctreate a symlink folder which points to it, and call that /var/lib/boinc-client

This is a brand-new machine (less than 3 weeks old) - supplied with no OS installed, so I've installed Linux Mint and BOINC from cold - no history.

BOINC is running as a service, but the data file is actually called 'boinc-data' and is located on a different SSD - I've learned how to manage folder redirects!

A GPUGrid contributor has joined the parallel conversation at BOINC, and we'll resolve it there. But the work-round works in the meantime, if you need it.

This is a brand-new machine (less than 3 weeks old) - supplied with no OS installed, so I've installed Linux Mint and BOINC from cold - no history.

BOINC is running as a service, but the data file is actually called 'boinc-data' and is located on a different SSD - I've learned how to manage folder redirects!

A GPUGrid contributor has joined the parallel conversation at BOINC, and we'll resolve it there. But the work-round works in the meantime, if you need it.

This is a brand-new machine (less than 3 weeks old) - supplied with no OS installed, so I've installed Linux Mint and BOINC from cold - no history.

BOINC is running as a service, but the data file is actually called 'boinc-data' and is located on a different SSD - I've learned how to manage folder redirects!

A GPUGrid contributor has joined the parallel conversation at BOINC, and we'll resolve it there. But the work-round works in the meantime, if you need it.

This is a brand-new machine (less than 3 weeks old) - supplied with no OS installed, so I've installed Linux Mint and BOINC from cold - no history.

BOINC is running as a service, but the data file is actually called 'boinc-data' and is located on a different SSD - I've learned how to manage folder redirects!

A GPUGrid contributor has joined the parallel conversation at BOINC, and we'll resolve it there. But the work-round works in the meantime, if you need it.

I've got what may be the same problem with a fresh install of Linux Mint 22 Ubuntu 24.04 Noble. Can't run BOINC on it following these instructions:
https://isaac.ssl.berkeley.edu/linux_install.php?os_num=6&build=alpha
Please post a link to your "parallel conversation at BOINC" or better yet the solution. TIA

Sounds like richards problem was in relation to the QChem tasks specifically, not BOINC as a whole. if you're having a problem running BOINC, you have a separate issue.

I've got what may be the same problem with a fresh install of Linux Mint 22 Ubuntu 24.04 Noble. Can't run BOINC on it following these instructions:
https://isaac.ssl.berkeley.edu/linux_install.php?os_num=6&build=alpha

Please post a link to your "parallel conversation at BOINC" or better yet the solution.

https://www.gpugrid.net/hosts_user.php?userid=563937


pc sous linux mint 22
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