Hello everybody,

You probably have noticed the new ACEMD 4 app and have a few questions.

What is the difference between ACEMD 3 and ACEMD 4?
A key new feature is the integration of machine learning into molecular simulations. Specifically, we are implementing a new method called NNP/MM.

What is NNP/MM?
NNP/MM is a hybrid simulation method combining neural network potentials (NNP) and molecular mechanics (MM). NNP can model the molecular interactions more accurately than the conventional force fields in MM, but it still is not as fast as MM. Thus, only the important part of a molecular system is simulated with NNP, while the rest part is using MM. You can read more in a pre-print of the NNP/MM article: https://arxiv.org/abs/2201.08110

How much more accurate is NNP?
You can read a pre-print of the TorchMD-NET article: https://arxiv.org/abs/2202.02541

What are software/hardware requirements for ACEMD 4?
Pretty much the same as for ACEMD 3. Only the significant change is the size of the software stack. ACEMD 3 and all its dependencies need just 1 GB, while for ACEMD 4 that has increased to 3 GB, notably due to PyTorch (https://pytorch.org). Also, at the moment, there are just the Linux version for CUDA >=11.2 available.

When will ACEMD 3 be replaced by ACEMD 4?
Within a few months, we will release ACEMD 4 officially and ACEMD 3 will be deprecated. For a moment, the apps will coexist and you will receive WUs for both of them.

What will happen next?
We have already sent several WUs to test the deployment of ACEMD 4 and will continue this week. Let us know, if you notice some irregularities. Next week, we are aiming to start sending production WUs.

Happy computing,

Raimondas

Thanks for the explanations! I'll be reading those preprints soon.

Do we need to check the Run Test Applications preference?

There's no acemd4 option in preferences?

Why are there 2 Use CPU boxes?

Thanks! I have added the ACEMD 4 option.

Why are there 2 Use CPU boxes?

Where do you see these boxes?

Thanks! I have added the ACEMD 4 option.

Why are there 2 Use CPU boxes?

Where do you see these boxes?

Click on Edit Preferences and there's one at the top and one at the bottom.

Thanks! I have added the ACEMD 4 option.

Why are there 2 Use CPU boxes?

Where do you see these boxes?

Click on Edit Preferences and there's one at the top and one at the bottom.

Not seeing this on my account.

Resource share

Use CPU Enforced by version 6.10+ no
Use ATI GPU Enforced by version 6.10+ no
Use NVIDIA GPU Enforced by version 6.10+ yes

Run test applications? yes
Is it OK for GPUGRID and your team (if any) to email you? yes
Should GPUGRID show your computers on its web site? yes

Default computer location ---

Maximum CPU % for graphics 0 ... 100 20

Run only the selected applications ACEMD 3: no
ACEMD 4: no
Quantum Chemistry (CPU): no
Quantum Chemistry (CPU, beta): no
Python Runtime (CPU, beta): no
Python Runtime (GPU, beta): yes

If no work for selected applications is available, accept work from other applications? yes

Use Graphics Processing Unit (GPU) if available yes
Use Central Processing Unit (CPU) yes

This is what my default location looks like.
The CPU is at the top and bottom.

Resource share

Use CPU Enforced by version 6.10+ no
Use ATI GPU Enforced by version 6.10+ no
Use NVIDIA GPU Enforced by version 6.10+ yes

Run test applications? yes
Is it OK for GPUGRID and your team (if any) to email you? yes
Should GPUGRID show your computers on its web site? yes

Default computer location ---

Maximum CPU % for graphics 0 ... 100 20

Run only the selected applications ACEMD 3: no
ACEMD 4: no
Quantum Chemistry (CPU): no
Quantum Chemistry (CPU, beta): no
Python Runtime (CPU, beta): no
Python Runtime (GPU, beta): yes

If no work for selected applications is available, accept work from other applications? yes

Use Graphics Processing Unit (GPU) if available yes
Use Central Processing Unit (CPU) yes

This is what my default location looks like.
The CPU is at the top and bottom.

OK, after refreshing the browser, I am seeing use cpu in both places also.

Thanks! I have added the ACEMD 4 option.

Why are there 2 Use CPU boxes?

Where do you see these boxes?

In Project Preferences

Next week, we are aiming to start sending production WUs.

Can you say at what quantities?

Just tried to run one of the new v1.01 tasks. Failed with this error message:

13:16:51 (224808): wrapper: running bin/conda-unpack ()
/usr/bin/env: ‘python’: No such file or directory
13:16:52 (224808): bin/conda-unpack exited; CPU time 0.000612
13:16:52 (224808): app exit status: 0x7f

Another is downloading on my second Linux machine as I type: I'll try to watch it running.

Edit - second task failed the same way. Trying to work out what those unprintable (?punctuation?) characters represent.

Edit2 - no, all mine are failing, and I can't work out those character codes (not a format I recognise). &#152/153 feels like a start-stop pair (open quote/close quote?), but I can't get further than that.

About 400 WUs

Just tried to run one of the new v1.01 tasks. Failed with this error message:

13:16:51 (224808): wrapper: running bin/conda-unpack ()
/usr/bin/env: ‘python’: No such file or directory
13:16:52 (224808): bin/conda-unpack exited; CPU time 0.000612
13:16:52 (224808): app exit status: 0x7f

Another is downloading on my second Linux machine as I type: I'll try to watch it running.

Edit - second task failed the same way. Trying to work out what those unprintable (?punctuation?) characters represent.

Edit2 - no, all mine are failing, and I can't work out those character codes (not a format I recognise). &#152/153 feels like a start-stop pair (open quote/close quote?), but I can't get further than that.

Don't worry, I'll get rid of that conda-unpack.

Don't worry, I'll get rid of that conda-unpack.

No probs. I've just failed another one, so I'll set 'No new Tasks' until you're ready. Can you let us know when you're set for the next test, please?

One out of nine have passed so far. Here's the latest failure, I can't help with what code 195 means, just sharing.
Edit: Dr Google found it: "ERR_NO_APP_VERSION -195 - BOINC couldn't find the application's version number."
https://boinc.mundayweb.com/wiki/index.php?title=Error_code_-191_to_-200_explained

Stderr output
<core_client_version>7.16.6</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
04:49:47 (986503): wrapper (7.7.26016): starting
04:49:47 (986503): wrapper (7.7.26016): starting
04:49:47 (986503): wrapper: running /bin/tar (xf x86_64-pc-linux-gnu__cuda1121.tar.bz2)
04:56:02 (986503): /bin/tar exited; CPU time 369.002826
04:56:02 (986503): wrapper: running bin/conda-unpack ()
/usr/bin/env: &#226;&#128;&#152;python&#226;&#128;&#153;: No such file or directory
04:56:03 (986503): bin/conda-unpack exited; CPU time 0.001065
04:56:03 (986503): app exit status: 0x7f
04:56:03 (986503): called boinc_finish(195)
</stderr_txt>
]]>

Your computers are hidden, so I can't see the details of the task which succeeded. Was it the most recent (implying that Raimondas has fixed conda-unpack already), or an old v100 left over from the previous (working) run?

Raimondas wrote:

About 400 WUs

Linux only, or Windows also?

He said earlier it would be a Linux only application. For now.

Raimondas has issued a new download - 2.86 gigabytes this time. It's downloading (for now) at around 7.5 megabytes/sec, which is great. But I fear that speeds may drop if too many people try to download it at once (as some people reported yesterday).

Other BOINC projects have overcome this problem by redirecting these big downloads for new releases to a caching online server service: because everyone is downloading the identical file, caching is viable and valuable.

The new file has now completed downloading, and is running as v1.02 - seemingly successfully. It started making accurate progress reports with 50%, and then progressed in 5% steps. It completed without errors in 6 minutes 44 sec (GTX 1660). Just waiting for a slot in the DDOS protection to report.

Task 32747705

Mine will take almost 11 hours to download. It might finish in time on a GTX 1070.

T13_7-RAIMIS_TEST-0-2-RND0280_1 did a bad thing. It took over from an acemd3 WU that was 88% done. It should wait its turn.
I'm checking to see if it'll Suspend On Checkpoint.

Edit: It got to 80% at 9:06 minutes and suspended. So it has at least one checkpoint.