Collaboration on NWChem Models on Cloud Supercomputers

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Dear NWChem Community,

This may be useful to some of you.

Kogence (kogence.com) is offering cloud based collaborative supercomputing for NWChem simulations of materials.
You can fire simulations on machines as good as 128cores on single node or cluster many such nodes together.

There are some 20+ public NWChem projects that you can fork, modify and execute.
Alternatively, you can also create your own project from scratch.
You can keep project private or share it with collaborators. Kogence takes care of version control, resource and screen sharing between collaborators.

Details are provided here :-
https://kogence.com/app/docs/Category:NWChem#Using_NWChem_on_Kogence

If you run into any issues, please feel free to contact me at jennifer@kogence.com. I would also appreciate any feedback you might have for me.

Regards,
Jennifer

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RE: Collaboration on NWChem Models on Cloud Supercomputers
This is an interesting concept. Having NWChem in there is very useful. What version you have installed?
I tried running some of your example models, it seems to be doing something.
But I cannot tell if it ran successfully or not. Is there a way for me to see what is happening? Log or something?



Quote:JenniferCarter Sep 26th 11:36 pm


Dear NWChem Community,

This may be useful to some of you.

Kogence (kogence.com) is offering cloud based collaborative supercomputing for NWChem simulations of materials.
You can fire simulations on machines as good as 128cores on single node or cluster many such nodes together.

There are some 20+ public NWChem projects that you can fork, modify and execute.
Alternatively, you can also create your own project from scratch.
You can keep project private or share it with collaborators. Kogence takes care of version control, resource and screen sharing between collaborators.

Details are provided here :-
https://kogence.com/app/docs/Category:NWChem#Using_NWChem_on_Kogence

If you run into any issues, please feel free to contact me at jennifer@kogence.com. I would also appreciate any feedback you might have for me.

Regards,
Jennifer

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Posts 5
Running NWChem on Kogence
Rajeev,
1/ After simulation is completed, all the files are synced back under the "Files" tab. You will see output, log and errors files here.
2/ While simulation is running, you can click on the "Visualize" button. This connected you to the remote server and you can see what is happening on the server.



Quote:Rajeev.dhongar Sep 28th 6:49 pm

This is an interesting concept. Having NWChem in there is very useful. What version you have installed?
I tried running some of your example models, it seems to be doing something.
But I cannot tell if it ran successfully or not. Is there a way for me to see what is happening? Log or something?



Quote:JenniferCarter Sep 26th 11:36 pm


Dear NWChem Community,

This may be useful to some of you.

Kogence (kogence.com) is offering cloud based collaborative supercomputing for NWChem simulations of materials.
You can fire simulations on machines as good as 128cores on single node or cluster many such nodes together.

There are some 20+ public NWChem projects that you can fork, modify and execute.
Alternatively, you can also create your own project from scratch.
You can keep project private or share it with collaborators. Kogence takes care of version control, resource and screen sharing between collaborators.

Details are provided here :-
https://kogence.com/app/docs/Category:NWChem#Using_NWChem_on_Kogence

If you run into any issues, please feel free to contact me at jennifer@kogence.com. I would also appreciate any feedback you might have for me.

Regards,
Jennifer

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Hello Jen.

Is it possible output NWCHEM file in particular directory (set PWD) not in root directory?
If I have a lot of inputs it wastes the root.

Best Vladimir.

PS

also look at http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2433/MK-CCSD_on_Kogence_isn%27t_m...

Clicked A Few Times
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Vladimir,

That is how setup on Kogence work by default.
If you look at all NWChem examples on Kogence, their input and output are all in project folders.

If this is not happening for you, then can you check that your input *.nw file has following line in it?

"permanent_dir scratch_dir"




Quote:Vladimir Sep 30th 10:23 pm
Hello Jen.

Is it possible output NWCHEM file in particular directory (set PWD) not in root directory?
If I have a lot of inputs it wastes the root.

Best Vladimir.

PS

also look at http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2433/MK-CCSD_on_Kogence_isn%27t_m...

Just Got Here
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Posts 2
OK, thanks. Its working now.
I see that you have 1 hour wall time limit.
Can I request you to remove that limit?


Quote:JenniferCarter Sep 29th 11:11 am
Rajeev,
1/ After simulation is completed, all the files are synced back under the "Files" tab. You will see output, log and errors files here.
2/ While simulation is running, you can click on the "Visualize" button. This connected you to the remote server and you can see what is happening on the server.



Quote:Rajeev.dhongar Sep 28th 6:49 pm

This is an interesting concept. Having NWChem in there is very useful. What version you have installed?
I tried running some of your example models, it seems to be doing something.
But I cannot tell if it ran successfully or not. Is there a way for me to see what is happening? Log or something?



Quote:JenniferCarter Sep 26th 11:36 pm


Dear NWChem Community,

This may be useful to some of you.

Kogence (kogence.com) is offering cloud based collaborative supercomputing for NWChem simulations of materials.
You can fire simulations on machines as good as 128cores on single node or cluster many such nodes together.

There are some 20+ public NWChem projects that you can fork, modify and execute.
Alternatively, you can also create your own project from scratch.
You can keep project private or share it with collaborators. Kogence takes care of version control, resource and screen sharing between collaborators.

Details are provided here :-
https://kogence.com/app/docs/Category:NWChem#Using_NWChem_on_Kogence

If you run into any issues, please feel free to contact me at jennifer@kogence.com. I would also appreciate any feedback you might have for me.

Regards,
Jennifer

Clicked A Few Times
Threads 1
Posts 5
Yes, you can.
Please send me an email directly at jennifer@kogence.com.


Quote:Rajeev.dhongar Oct 9th 9:18 am
OK, thanks. Its working now.
I see that you have 1 hour wall time limit.
Can I request you to remove that limit?


Quote:JenniferCarter Sep 29th 11:11 am
Rajeev,
1/ After simulation is completed, all the files are synced back under the "Files" tab. You will see output, log and errors files here.
2/ While simulation is running, you can click on the "Visualize" button. This connected you to the remote server and you can see what is happening on the server.



Quote:Rajeev.dhongar Sep 28th 6:49 pm

This is an interesting concept. Having NWChem in there is very useful. What version you have installed?
I tried running some of your example models, it seems to be doing something.
But I cannot tell if it ran successfully or not. Is there a way for me to see what is happening? Log or something?



Quote:JenniferCarter Sep 26th 11:36 pm


Dear NWChem Community,

This may be useful to some of you.

Kogence (kogence.com) is offering cloud based collaborative supercomputing for NWChem simulations of materials.
You can fire simulations on machines as good as 128cores on single node or cluster many such nodes together.

There are some 20+ public NWChem projects that you can fork, modify and execute.
Alternatively, you can also create your own project from scratch.
You can keep project private or share it with collaborators. Kogence takes care of version control, resource and screen sharing between collaborators.

Details are provided here :-
https://kogence.com/app/docs/Category:NWChem#Using_NWChem_on_Kogence

If you run into any issues, please feel free to contact me at jennifer@kogence.com. I would also appreciate any feedback you might have for me.

Regards,
Jennifer


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