Potential Energy error at Folding@Home

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Hassan Nadeem
Posts: 11
Joined: Tue Apr 04, 2023 8:20 am

Potential Energy error at Folding@Home

Post by Hassan Nadeem » Fri Aug 18, 2023 2:47 pm

Hi everyone!

I've found the following error in numerous work units in projects that I am running at Folding@Home. The system has angle/distance restraints.

Code: Select all

  Configuring CPU/Reference platform for sanity checks...
    Using CPU platform for reference calculations.
  Performing initial sanity checks before starting work...
  Comparing forces and energies between initial State and CPU...
  Comparing forces and energies between GPU and CPU...
ERROR:Potential energy error of 34.4471, threshold of 10
ERROR:Reference Potential Energy: -52379.3 | Given Potential Energy: -52413.7
The problem is that this error always appears at the start of the work unit, and it seemed like a lack of minimization issue but then confusingly other replicates run fine. I've equilibrated with / without restraints, in case it was an equilibration issue. But the error persists. Do you have any idea what might be causing this?
Last edited by Hassan Nadeem on Fri Aug 18, 2023 3:39 pm, edited 2 times in total.
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Peter Eastman
Posts: 2588
Joined: Thu Aug 09, 2007 1:25 pm

Re: Potential Energy error at Folding@Home

Post by Peter Eastman » Fri Aug 18, 2023 2:54 pm

You need to ask the Folding@home developers about this. I don't think they read this forum.
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