Potential Energy error at Folding@Home
Posted: 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.
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?
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