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How to run WESS after regular WE iterations

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Chunzhi Wu

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Mar 18, 2024, 5:33:49 PM3/18/24
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Dear WESTPA community,

I'm currently running steady state WE (without turning on WESS plugin). After around 250 iterations, I decided to turn on WESS plugin to reweight my bins and it seems like nothing changed after I restart the simulation.
 How do I extract the weights of each bin after reweighting? I remember from previous experience that if I run equilibrium WE using WEED, the reweighted probabilities will automatically appear in west.log after each iteration. 

Any help will be appreciated!

Best,
Chunzhi

Yang, Darian T

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Mar 18, 2024, 5:36:28 PM3/18/24
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Hi Chunzhi,
Can you send us your west.cfg with WESS enabled and your west.log after using WESS? We can take a closer look at what may have happened. 
Best,
Darian

From: westpa...@googlegroups.com <westpa...@googlegroups.com> on behalf of Chunzhi Wu <tra...@gmail.com>
Sent: Monday, March 18, 2024 5:33:17 PM
To: westpa-users <westpa...@googlegroups.com>
Subject: [westpa-users] How to run WESS after regular WE iterations
 
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Chunzhi Wu

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Mar 18, 2024, 5:44:25 PM3/18/24
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Hi Darian,

Please the files attached. Many thanks!

Best,
Chunzhi
west.log
west.cfg

Yang, Darian T

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Mar 18, 2024, 6:12:37 PM3/18/24
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Hi Chunzhi,

Thanks for the files. I see you’re calling the WEED plugin and not WESS. Note that if you’re recycling and thus running WE in “steady-state” mode, you have to use WESS and not WEED, which is for “equilibrium” WE simulations without recycling conditions. This can be fixed by just changing the name in the plugin. I would also make sure your indents are consistent and correct.

Here is an example using WESS:

 

  plugins:

    - plugin: westpa.westext.wess.WESSDriver

      enabled: true

      do_reweighting: true

      window_size: 0.75

 

You’re also correct that you should expect to see the WESS results in your west.log file. I’d say try it again using WESS and it should show up.

 

Best,

Darian

Chunzhi Wu

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Mar 18, 2024, 6:54:18 PM3/18/24
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Thanks Darian! I fixed the indent and now it's working.
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