Command to execute, parallelization¶

Normally you would run:

"$AMSBIN/reactions_discovery" < input_file.in > output_file.out

This will run in parallel and use as many cores as are available on the system or allocation.

You can also explicitly set the number of cores with the -n flag. For example, to run the reactions_discovery program in serial, you would run:

"$AMSBIN/reactions_discovery" -n 1 < input_file.in > output_file.out

Or you could also run Reactions Discovery in Python (PLAMS).