diff --git a/docs/running.rst b/docs/running.rst index d4260767..78b46696 100644 --- a/docs/running.rst +++ b/docs/running.rst @@ -202,6 +202,11 @@ available in our `clusterutils `_ to ``build-mpirun-configfile`` is automatically installed with YANK when you use the ``conda`` installation route. Please see our :ref:`notes from above ` about this script's applicability on torque, PBS, SLURM and LSF clusters. +.. note:: + + The name of your ``mpi`` binary may be different than what is shown in the example. Make sure you are using the + correct binary, especially on systems which already had an MPI installed before the ``conda`` one was installed. + | Selecting a platform @@ -255,6 +260,33 @@ simulations to cycle through all the experiments created when users invoke the ` can be set in tandem with the :ref:`yaml_options_switch_phase_interval`. Please see the respective documentation on these options for more information. + +Specifying Simulation Stop Conditions +===================================== + +YANK simulations will run until one of two stop conditions are met, if specified: either the +:ref:`maximum number of iterations ` is reached, or the +:ref:`error in free energy difference of the phase ` reaches a target value +through online analysis. +These options can be combined to change when YANK stops a simulation. + +Specifying a :ref:`maximum number of iterations ` will tell YANK to run each phase +up to the target number of iterations. This options accepts any positive integer, ``0`` (zero), or +``None`` (``null`` in the .yaml, ``None`` in the API). Setting this option to ``0`` will tell YANK to only handle file +initialization and input preparation, without running any production simulation. Setting this to ``None`` will +run an unlimited number of simulations until another stop condition is met, or is stopped by the user. This option +can be increased after a simulation has completed to extend the number of iterations run for each phase. + +Setting a target :ref:`free energy difference error ` tells +YANK to run each phase until the error in the free energy difference is below some threshold. The free energy difference +of the phase is estimated during the simulation through online analysis every +:ref:`specified interval `. +This process will slow down the simulation, so it is recommended the interval be at least 100 iterations, if not more. + +It is recommended you also set a :ref:`switch phase interval ` for a large number +of iterations, especially if an unlimited number of iterations are specified, otherwise only one phase will be +simulated. + .. Extending Simulations =====================