Troubleshooting Simulations

There are many different failure modes for simulations. In this guide, we will cover some tips and strategies for troubleshooting simulation failures.

Log Debug information

Note

When using a scheduler (e.g. SLURM) be sure to specify output files for standard out and standard error. For example when using SLURM both --output= and --error= must be set to view errors.

One of the first troubleshooting steps is to increase the verbosity of the logging. openfe uses Python’s native logging library which can be configured either using a Python API or a configuration file. When using openfe quickrun using the configuration file is more convenient. Below is an example logging configuration file that can be used to set the log level to DEBUG:

[loggers]
keys=root

[handlers]
keys=stdout

[formatters]
keys=standardFormatter,msgOnly

[handler_stdout]
class=StreamHandler
level=DEBUG
formatter=standardFormatter
args=(sys.stdout,)

[logger_root]
level=DEBUG
handlers=stdout

[formatter_standardFormatter]
format=%(asctime)s %(levelname)s %(name)s: %(message)s

[formatter_msgOnly]
format=%(message)s

Save this configuration file as debug_logging.conf and then run openfe quickrun with the --log flag, for example:

$ openfe --log debug_logging.conf quickrun -d results/ -o results/result_lig_ejm_31_solvent_lig_ejm_42_solvent.json transformations/easy_rbfe_lig_ejm_31_solvent_lig_ejm_42_solvent.json

Note

The --log debug_logging.conf argument goes between openfe and quickrun.

This will cause every package to log at the debug level, which may be quite verbose and noisy but should aid in identify what is going on right before the exception is thrown. We do not recommend setting the log level to debug for production runs as the logging may slow down the simulation and add a lot of noise to the output.