Problems runing rbfe tutorial

[dkchalmers]

Hi All,

I am running the RBFE CLI tutorial using the SLURM script given under 'Running the simulations' here https://docs.openfree.energy/en/v1.0.0/tutorials/rbfe_cli_tutorial.html

I have installed the developer version of openfe (I couldn't get the recommended conda method to work, maybe that is just me).

The jobs start OK on the cluster, run for about a day, then die with the below error.

What is the problem? What file is not found? Where is the specified output? 'dG = None ± None' looks suspicious.

Any advice appreciated!

David

INFO:pymbar.mbar_solvers:Final gradient norm: 1.02e-08
INFO:pymbar.mbar_solvers:Reached a solution to within tolerance with adaptive
INFO:pymbar.mbar_solvers:Solution found within tolerance!
INFO:pymbar.mbar_solvers:Final gradient norm: 9.15e-09
INFO:pymbar.mbar_solvers:Reached a solution to within tolerance with adaptive
INFO:pymbar.mbar_solvers:Solution found within tolerance!
INFO:pymbar.mbar_solvers:Final gradient norm: 9.15e-09
INFO:pymbar.mbar_solvers:Reached a solution to within tolerance with adaptive
INFO:pymbar.mbar_solvers:Solution found within tolerance!
INFO:pymbar.mbar_solvers:Final gradient norm: 9.14e-09
Done with all simulations! Analyzing the results....
Here is the result:
dG = None ± None

Error: The protocol unit 'lig_ejm_31 to lig_ejm_46 repeat 0 generation 0' failed with the error message:
FileNotFoundError: 2

Details provided in output.