New application: CurieMarieDock

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Profile Natalia
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Message 182 - Posted: 2 Dec 2020, 14:25:49 UTC
Last modified: 2 Dec 2020, 17:23:02 UTC

Hello everyone!

We are glad to announce the new application CurieMarieDock (cmdock). Currently for Windows 64bit and MacOS 64bit, and more platforms will follow. If you observe errors or undesirable effects in it, please report.

With this application, there is no need for installing MS Visual C++ Redistributable for Visual Studio.

CurieMarieDock is a molecular docking application developed as a fork of RxDock by the authors of the basic COVID.SI project: Marko Jukić, Nejc Ilc, Davor Sluga, Črtomir Podlipnik, and Gašper Tomšič.

Thank you everyone for participating.
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Gunnar Hjern

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Message 183 - Posted: 2 Dec 2020, 17:59:10 UTC - in response to Message 182.  

Hi Natalia!

Congrats!!!
Hope the Linux version of the cmDock is coming soon!
Will there still be a supply of WUs for the 'old' rxDock until then?

//Gunnar
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Sergey Kovalchuk

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Message 184 - Posted: 2 Dec 2020, 19:02:26 UTC - in response to Message 182.  

"run only selected applications" in preferences ?
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Profile Natalia
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Message 185 - Posted: 2 Dec 2020, 19:10:39 UTC - in response to Message 183.  

Yes, there are still tasks for the first application.
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Profile Natalia
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Message 186 - Posted: 2 Dec 2020, 19:11:23 UTC - in response to Message 184.  

Thanks for the tip, I added it.
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kotenok2000

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Message 188 - Posted: 3 Dec 2020, 2:16:44 UTC

I noticed in docking_log link to "https://www.curiedock.org/" but it does not work
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Message 189 - Posted: 3 Dec 2020, 6:50:46 UTC - in response to Message 188.  

I noticed in docking_log link to "https://www.curiedock.org/" but it does not work

Below is some info from the Whois database:
Age: 24 days old
Created on: 2020-11-08
Expires on: 2022-11-08
Updated on: 2020-11-08
Domain Status: Registered And No Website
Registrar: Gransy s.r.o. (a Chez web registrar)
Domain Status: inactive

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Dotsch

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Message 190 - Posted: 3 Dec 2020, 7:52:35 UTC
Last modified: 3 Dec 2020, 7:53:17 UTC

The CurieMarieDock macOS application errors out (on macOS 10.15):
<core_client_version>7.16.14</core_client_version>
<![CDATA[
<message>
process exited with code 1 (0x1, -255)</message>
<stderr_txt>
20:40:52 (60277): wrapper (7.5.26013): starting
application $PWD/bin/rbdock missing

</stderr_txt>
]]>
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Profile Natalia
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Message 191 - Posted: 3 Dec 2020, 8:10:51 UTC - in response to Message 190.  

Yes, thank you, fixed an error.
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Profile Natalia
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Message 193 - Posted: 3 Dec 2020, 9:30:24 UTC - in response to Message 188.  

I noticed in docking_log link to "https://www.curiedock.org/" but it does not work


Yes, the website is still not up, but the authors are working on it.
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Gunnar Hjern

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Message 194 - Posted: 3 Dec 2020, 10:24:45 UTC - in response to Message 185.  

Hi!

My computers are hungry and need more WU-food! :-)

Seems we ran out of work for the rxDock app about 6 UTC this morning.
Still over 10000 tasks left for the curieDock, but not for Linux computers.

//Gunnar
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Crystal Pellet

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Message 195 - Posted: 3 Dec 2020, 12:35:21 UTC - in response to Message 182.  
Last modified: 3 Dec 2020, 12:40:28 UTC

Is it just coïncidence, cause the dockings were simpler, or is cm-docking faster than the rx-docking?

Om my Windows machine comparing the last 20 tasks from each application: rxdock avg cpu 8533 sec./task and cmdock avg cpu 6687 sec./task.

It seems no coïncidence then from the server status page the average runtime of last 100 tasks: rxdock 1.19 hours and cmdock 0.99 hours.
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Profile Natalia
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Message 196 - Posted: 3 Dec 2020, 17:46:27 UTC - in response to Message 195.  

You are right, CurieMarieDock is an optimized version. We hope to know more details when the authors make a website. So the tasks are of same size and format, but dockings are faster.
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Gunnar Hjern

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Message 200 - Posted: 3 Dec 2020, 22:01:41 UTC - in response to Message 185.  

Hi!

We're completely run out of rxDock tasks for our Linux computers again!!!
Seems the WU-generator doesn't generate rxDock tasks in the volume needed, and doesn't sense that there's a lack of just rxDock tasks.

//Gunnar
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Falconet

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Message 201 - Posted: 3 Dec 2020, 22:08:01 UTC - in response to Message 200.  

Maybe they aren't going to make more tasks for RxDock. My understanding is that CurieDock will replace RxDock.
There were a few thousand earlier today but now they are gone.

Plenty of CurieDock tasks but those aren't available for Linux yet.
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Message 203 - Posted: 4 Dec 2020, 1:35:00 UTC - in response to Message 182.  

If you observe errors or undesirable effects in it, please report.


I am getting errors on macs:

Here is a sample:

https://fightcovid.boinc.ru/sidocktest/result.php?resultid=1003841

Stderr output
<core_client_version>7.16.6</core_client_version>
<![CDATA[
<message>
process exited with code 1 (0x1, -255)</message>
<stderr_txt>
17:30:57 (92669): wrapper (7.5.26013): starting
application $PWD/build/cmdock missing

</stderr_txt>
]]>

Reno, NV
Team: SETI.USA
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Gunnar Hjern

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Message 206 - Posted: 4 Dec 2020, 14:10:10 UTC - in response to Message 185.  

Hi Natalia!

Thanks for the new WUs!
Yummy, yummy!, now there's gonna be some real crunching made! :-)

I know this project is just in the test phase yet, but it would be very interesting to know if the work that has been made so far has led to any scientific results already?

Nice Friday and weekend!!!

//Gunnar
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Profile Natalia
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Message 209 - Posted: 4 Dec 2020, 14:22:15 UTC - in response to Message 203.  

Hello! I just released a new version for Mac cmdock-boinc 1.2, it should work.

If you observe errors or undesirable effects in it, please report.


I am getting errors on macs:

Here is a sample:

https://fightcovid.boinc.ru/sidocktest/result.php?resultid=1003841

Stderr output
7.16.6

process exited with code 1 (0x1, -255)


17:30:57 (92669): wrapper (7.5.26013): starting
application $PWD/build/cmdock missing


]]>
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Message 216 - Posted: 4 Dec 2020, 19:32:54 UTC
Last modified: 4 Dec 2020, 19:34:41 UTC

Hi folks! Update: New application (CurieMarieDock) need a glibc version 2.27 or higher! As we see, most Linux computers meet these requirements.
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Profile Natalia
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Message 217 - Posted: 4 Dec 2020, 19:35:31 UTC - in response to Message 206.  

Here is a small overview of the work done. :-)

Hi Natalia!

Thanks for the new WUs!
Yummy, yummy!, now there's gonna be some real crunching made! :-)

I know this project is just in the test phase yet, but it would be very interesting to know if the work that has been made so far has led to any scientific results already?

Nice Friday and weekend!!!

//Gunnar
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