Gromacs GPU work units now available

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STE\/E

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Message 5044 - Posted: 17 Oct 2017, 15:37:18 UTC - in response to Message 5043.  
Last modified: 17 Oct 2017, 15:53:50 UTC

Can you send me your (in project) host id for this machine, please?


5044

It was telling me I was missing some .dll's, I replaced them & then it started telling me The procedure entry point error message.
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Profile Krzysztof Piszczek - wspieram Polski Projekt Boinc
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Message 5046 - Posted: 17 Oct 2017, 15:53:29 UTC - in response to Message 5044.  

Hmm, logs from your host doesn't show anything helpfully really.
Can you try detach project and attach it again on this host?
Krzysztof 'krzyszp' Piszczek

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Message 5047 - Posted: 17 Oct 2017, 15:54:30 UTC - in response to Message 5046.  
Last modified: 17 Oct 2017, 15:55:18 UTC

Hmm, logs from your host doesn't show anything helpfully really.
Can you try detach project and attach it again on this host?


I've tried that several times already.

I have to take the wife to the Dr Office won't be back for about 3 Hr's ...
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Message 5048 - Posted: 17 Oct 2017, 17:48:14 UTC - in response to Message 5046.  

oh.. just put 1080 in another PC and it download 21 ver.. on ryzen CPU project crash
19 ver is was good...
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Message 5049 - Posted: 17 Oct 2017, 17:54:47 UTC - in response to Message 5048.  

oh.. just put 1080 in another PC and it download 21 ver.. on ryzen CPU project crash
19 ver is was good...

Ok, I found that setting GPU number doesn't work correctly in default wrapper.
Krzysztof 'krzyszp' Piszczek

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Message 5050 - Posted: 17 Oct 2017, 19:21:50 UTC - in response to Message 5049.  

From app version 0.23 (Win) and 0.16(Lin) GPU's should be addressed correctly.
Krzysztof 'krzyszp' Piszczek

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Message 5051 - Posted: 17 Oct 2017, 19:34:32 UTC - in response to Message 5050.  

From app version 0.23 (Win) and 0.16(Lin) GPU's should be addressed correctly.

It just happen 1 hour after I put second card in another PC =))
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Message 5052 - Posted: 17 Oct 2017, 21:07:01 UTC - in response to Message 5050.  

Very well done Krzysztof.

The project get back and not only that you guys add GROMACS. Also big special thanks to for fast fix for those issues that came up.

It works great as it is now.
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Message 5054 - Posted: 17 Oct 2017, 21:23:02 UTC - in response to Message 5052.  

Thank you :)
Krzysztof 'krzyszp' Piszczek

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Message 5059 - Posted: 18 Oct 2017, 8:10:16 UTC
Last modified: 18 Oct 2017, 8:27:00 UTC

How long should these Wu's run ??? the 2 I have running are up to 23+ Hr's !

EDIT: Wu on ID 181 still running but the Wu on 5044 erred out when I clicked okay on the point of entry error message, I detached & reattached computer ID 5038, I'm back to output file errors again.

PBOYZTOYNP9873

3058 DrugDiscovery@Home 10/18/2017 4:30:39 AM Scheduler request completed: got 5 new tasks
3059 DrugDiscovery@Home 10/18/2017 4:30:41 AM Started download of gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_58_1000.in
3060 DrugDiscovery@Home 10/18/2017 4:30:41 AM Started download of gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in
3061 DrugDiscovery@Home 10/18/2017 4:30:41 AM Started download of gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_490_1000.in
3062 DrugDiscovery@Home 10/18/2017 4:30:41 AM Started download of gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_503_1000.in
3063 DrugDiscovery@Home 10/18/2017 4:30:41 AM Started download of gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_504_1000.in
3064 DrugDiscovery@Home 10/18/2017 4:30:46 AM Finished download of gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in
3065 DrugDiscovery@Home 10/18/2017 4:30:48 AM Starting task gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in_2
3066 DrugDiscovery@Home 10/18/2017 4:30:50 AM Sending scheduler request: To fetch work.
3067 DrugDiscovery@Home 10/18/2017 4:30:50 AM Requesting new tasks for CPU and NVIDIA GPU
3068 DrugDiscovery@Home 10/18/2017 4:30:51 AM Scheduler request completed: got 0 new tasks
3069 DrugDiscovery@Home 10/18/2017 4:30:51 AM No tasks sent
3070 DrugDiscovery@Home 10/18/2017 4:30:51 AM No tasks are available for smina_mol2
3071 DrugDiscovery@Home 10/18/2017 4:30:51 AM No tasks are available for smina_sdf
3072 DrugDiscovery@Home 10/18/2017 4:30:51 AM No tasks are available for smina_pdbqt
3073 DrugDiscovery@Home 10/18/2017 4:30:53 AM Computation for task gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in_2 finished
3074 DrugDiscovery@Home 10/18/2017 4:30:53 AM Output file gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in_2_r2129845200_2 for task gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in_2 absent
3075 DrugDiscovery@Home 10/18/2017 4:30:53 AM Output file gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in_2_r2129845200_5 for task gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in_2 absent
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Message 5060 - Posted: 18 Oct 2017, 10:07:02 UTC - in response to Message 5059.  

How long should these Wu's run ??? the 2 I have running are up to 23+ Hr's !

EDIT: Wu on ID 181 still running but the Wu on 5044 erred out when I clicked okay on the point of entry error message, I detached & reattached computer ID 5038, I'm back to output file errors again.

PBOYZTOYNP9873

3058 DrugDiscovery@Home 10/18/2017 4:30:39 AM Scheduler request completed: got 5 new tasks
3059 DrugDiscovery@Home 10/18/2017 4:30:41 AM Started download of gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_58_1000.in
3060 DrugDiscovery@Home 10/18/2017 4:30:41 AM Started download of gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in
3061 DrugDiscovery@Home 10/18/2017 4:30:41 AM Started download of gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_490_1000.in
3062 DrugDiscovery@Home 10/18/2017 4:30:41 AM Started download of gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_503_1000.in
3063 DrugDiscovery@Home 10/18/2017 4:30:41 AM Started download of gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_504_1000.in
3064 DrugDiscovery@Home 10/18/2017 4:30:46 AM Finished download of gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in
3065 DrugDiscovery@Home 10/18/2017 4:30:48 AM Starting task gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in_2
3066 DrugDiscovery@Home 10/18/2017 4:30:50 AM Sending scheduler request: To fetch work.
3067 DrugDiscovery@Home 10/18/2017 4:30:50 AM Requesting new tasks for CPU and NVIDIA GPU
3068 DrugDiscovery@Home 10/18/2017 4:30:51 AM Scheduler request completed: got 0 new tasks
3069 DrugDiscovery@Home 10/18/2017 4:30:51 AM No tasks sent
3070 DrugDiscovery@Home 10/18/2017 4:30:51 AM No tasks are available for smina_mol2
3071 DrugDiscovery@Home 10/18/2017 4:30:51 AM No tasks are available for smina_sdf
3072 DrugDiscovery@Home 10/18/2017 4:30:51 AM No tasks are available for smina_pdbqt
3073 DrugDiscovery@Home 10/18/2017 4:30:53 AM Computation for task gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in_2 finished
3074 DrugDiscovery@Home 10/18/2017 4:30:53 AM Output file gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in_2_r2129845200_2 for task gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in_2 absent
3075 DrugDiscovery@Home 10/18/2017 4:30:53 AM Output file gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in_2_r2129845200_5 for task gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_462_1000.in_2 absent


Probably depends on the speed of the CPU. I have 3x 'running' on a 970 but there is zero GPU usage so its my 1950x doing all the work. Longest any task has taken was about 11.5 hours.
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Message 5061 - Posted: 18 Oct 2017, 10:31:15 UTC
Last modified: 18 Oct 2017, 10:32:49 UTC

Probably depends on the speed of the CPU. I have 3x 'running' on a 970 but there is zero GPU usage so its my 1950x doing all the work. Longest any task has taken was about 11.5 hours.


It's on a 3700K CPU with nothing else running ... Not the fastest CPU out but not the slowest either ... Says it's using 24% of the CPU
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Message 5078 - Posted: 18 Oct 2017, 19:23:10 UTC - in response to Message 5061.  
Last modified: 18 Oct 2017, 19:25:27 UTC

My experience on WIN10 with:

CPU: Intel(R) Core(TM) i7-5820K CPU @ 3.90GHz (OC)
GPU: #0: NVIDIA GeForce GTX 1080 Ti, compute cap.: 6.1, ECC: no, stat: compatible


All WUs need the same time, no matter if I run one, two or three tasks at the same time.
The GPU (core load) runs with a load of 28% (1), 34% (2) or - with three jobs - less than 60%. Data with two jobs (last row as average):

CPU Runtime is between 19.800 and 21.300 sec. Only 5% different. So the GPU has not enough work, or I must run 4-5 tasks simultaneously.
See text in stderr_txt:

NOTE: The GPU has >25% less load than the CPU. This imbalance causes performance loss.
NOTE: 11 % of the run time was spent in pair search, you might want to increase nstlist (this has no effect on accuracy)

So we need more GPU input and less CPU utilization please.
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Message 5079 - Posted: 18 Oct 2017, 20:41:14 UTC
Last modified: 18 Oct 2017, 21:18:08 UTC

GPU Wu on ID 181 up to 36 Hr's now ... Only reason I'm letting it run is for the Hr's @ WuProp ... :)

EDIT: I suspended the Wu & when I started it back up it erred out after 27 Hr's or so. No big deal it was a v19 & I wanted to start up one of the v23's I had to see if they do better ...
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Message 5084 - Posted: 19 Oct 2017, 11:33:41 UTC

I am now getting work units with estimated run times of over 9 days on a lot of my machines. These work units are still running after 16 hours, and appear uncheckpointed?????

The GPU also does not actually appear to be loaded.

What is going on with these work units?
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Message 5085 - Posted: 19 Oct 2017, 12:35:58 UTC - in response to Message 5084.  

Check in stderr.txt file if GPU is properly recognised (there should by a string like "Number of GPUs detected: 1" and "Running on 1 node with total 4 cores, 8 logical cores, 1 compatible GPU").

Checkpoints are not reported to wrapper but Gromacs application do it itself.
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Message 5086 - Posted: 19 Oct 2017, 14:26:28 UTC - in response to Message 5085.  
Last modified: 19 Oct 2017, 14:27:15 UTC

Hello,

I tried the Gromacs application on two different systems. One with a 980ti and one with a 1070. They both got 3 seconds into the application and said computational error. There are the Work units:
https://boinc.drugdiscoveryathome.com/result.php?resultid=12876872
https://boinc.drugdiscoveryathome.com/result.php?resultid=12876873
https://boinc.drugdiscoveryathome.com/result.php?resultid=12890352

Tell me what you think.
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Message 5088 - Posted: 19 Oct 2017, 17:23:22 UTC - in response to Message 5086.  

By editing -nt 1 parameter in job file (in project folder) you can change CPU threads for WU. In my Windows PC with Xeon v2 and GTX1060 6GB using -nt 3 GPU usage jumps to 80%.
It should also dramatically decrease WU computing time.
Krzysztof 'krzyszp' Piszczek

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Message 5089 - Posted: 19 Oct 2017, 18:39:20 UTC - in response to Message 5088.  

By editing -nt 1 parameter in job file (in project folder) you can change CPU threads for WU. In my Windows PC with Xeon v2 and GTX1060 6GB using -nt 3 GPU usage jumps to 80%.
It should also dramatically decrease WU computing time.

can it be automised (in account settings may be?)
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Message 5090 - Posted: 19 Oct 2017, 19:18:47 UTC - in response to Message 5089.  

Yes, but I will set it bit later (maybe after a week) as I have now some more important tasks.
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