Open RorroArt opened 1 year ago
Hello!
I believe I also might have a similar issue with Spectral ABF for my system using OpenMM. Using a time step of 2 fs and a temperature of ~500 K, the simulation will crash (Energy or particle coordinate is NaN) within 31,000 steps. Reducing the temperature to 300 K and keeping the same time step size allows my system to run for 354,000 steps before crashing as well. I've tried running within the crash threshold (<300,000 steps), saving the results, and restarting it, but this results in an immediate crash.
I've tried using NoseHooverIntegrator
, LangevinIntegrator
, and LangevinMiddleIntegrator
. Reducing the time step size prolongs the crash but doesn't prevent it after running for extended periods of time.
Please let me know if additional information is needed @pabloferz ! Thanks for your help.
@ap-uchi is this for any of the systems in the examples or for your own? What are your CVs?
@pabloferz I have reproduced this issue in multiple different systems - multiple types of polymers with DP 30 and with DP 2, but in both I have used the colvars.coordinates.Distance
collective variable. I can send over my simulation files if you would like as well!
System attached below: twomer_ABF.tar.gz
Yes, having the simulation files would make tracking the issue a bit easier.
Code:
Then it logs the following: