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Message boards : Number crunching : how to get "Quantum Chemistry" tasks?

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Erich56
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Message 47975 - Posted: 15 Oct 2017 | 6:15:04 UTC

Right now, the Project Status Page shows 3 "unsent" and 25 "in progress" tasks for Quantum Chemistry.

As I wanted to try such a task, I looked up the page for my personal settings; however, there is no way to choose "Quantum Chemistry", it's not listet there.

What can I do in order to receive such a task?

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Message 47977 - Posted: 15 Oct 2017 | 8:43:36 UTC - in response to Message 47975.

You can't, although they show up as work I'm pretty sure they're being tested in house.

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Message 47987 - Posted: 16 Oct 2017 | 10:53:51 UTC - in response to Message 47977.
Last modified: 16 Oct 2017 | 12:57:31 UTC

You need to accept beta work, and have a linux machine (for now). WUs are few and just for testing, so no credits yet. They are experimental so requirements will change in the future. The fact that they do not show up in the web summary doesn't matter.

Sergey Kovalchuk
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Message 47988 - Posted: 16 Oct 2017 | 11:53:57 UTC - in response to Message 47987.
Last modified: 16 Oct 2017 | 12:02:22 UTC

Error " Please run using "bash" or "sh", but not "." or "source" "

Perhaps you need to add permission to run the installer script

<file>
<name>psi4conda-1.1-py36-Linux-x86_64.sh</name>
<nbytes>327831163.000000</nbytes>
<executable/>
. . . . .
</file>


The attribute of the executable file avoids the need to explicitly call the shell (an external program for this project)

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Message 47989 - Posted: 16 Oct 2017 | 12:56:16 UTC - in response to Message 47988.

Thanks... unfortunately that does not seem to be the problem. The installer works, it's the next step which fails and (as usual with boinc) there is no indication why.

BTW where do you find that xml?

Sergey Kovalchuk
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Message 47990 - Posted: 16 Oct 2017 | 13:14:07 UTC - in response to Message 47989.
Last modified: 16 Oct 2017 | 13:28:03 UTC

Thanks... unfortunately that does not seem to be the problem. The installer works, it's the next step which fails and (as usual with boinc) there is no indication why.


I just have a problem with running the installer
Until the second stage (the launch of the payload - the psi4 application) it does not reach

BTW where do you find that xml?


This from client_state.xml - description of applications and files for the project


BTW. The previous version of the application (with deploy.py) behaved very oddly: about 2.5 minutes consumed about 800 MB of memory (+ 1.5GB virtual) and successfully restarted itself again. And so before the task can be canceled on the server

UPD manually started the payload
$ www.gpugrid.net/psi4conda/bin/psi4 -n 4 a7-TONI_QC301-0-input output.dat
received an error message - "Program dftd3 not found in path"

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Message 47991 - Posted: 16 Oct 2017 | 13:26:07 UTC

Are these tasks AMD only or vise virsa?

Sergey Kovalchuk
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Message 47992 - Posted: 16 Oct 2017 | 13:32:16 UTC - in response to Message 47991.

Are these tasks AMD only or vise virsa?


Linux running on an AMD x86_64 or Intel EM64T CPU

See http://www.gpugrid.net/apps.php

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Message 47993 - Posted: 16 Oct 2017 | 15:18:40 UTC

AMD GPU? The page only specifies CPU requirement.

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Message boards : Number crunching : how to get "Quantum Chemistry" tasks?