//! True means keep all checkpoint file and add the step number to the name
gmx_bool keepAndNumberCheckpointFiles = FALSE;
//! The period in minutes for writing checkpoint files
- real period = 15;
+ real period = 15;
};
//! \internal \brief Options for timing (parts of) mdrun
struct TimingOptions
{
//! Reset timers at the start of this MD step, -1 means do not reset
- int resetStep = -1;
+ int resetStep = -1;
//! If true, reset timers half-way the run
gmx_bool resetHalfway = FALSE;
};
struct ImdOptions
{
//! IMD listening port
- int port = 8888;
+ int port = 8888;
//! If true, pause the simulation while no IMD client is connected
gmx_bool wait = FALSE;
//! If true, allow termination of the simulation from IMD client
struct MdrunOptions
{
//! Re-compute energies, and possibly forces, for frames from an input tracjectory
- gmx_bool rerun = FALSE;
+ gmx_bool rerun = FALSE;
//! Re-construct virual sites durin a rerun simulation
- gmx_bool rerunConstructVsites = FALSE;
+ gmx_bool rerunConstructVsites = FALSE;
//! Try to make the simulation binary reproducible
- gmx_bool reproducible = FALSE;
+ gmx_bool reproducible = FALSE;
//! Write confout.gro at the end of the run
- gmx_bool writeConfout = TRUE;
+ gmx_bool writeConfout = TRUE;
//! User option for appending.
- AppendingBehavior appendingBehavior = AppendingBehavior::Auto;
+ AppendingBehavior appendingBehavior = AppendingBehavior::Auto;
//! Options for checkpointing th simulation
- CheckpointOptions checkpointOptions;
+ CheckpointOptions checkpointOptions;
//! Number of steps to run, -2 is use inputrec, -1 is infinite
- int64_t numStepsCommandline = -2;
+ int64_t numStepsCommandline = -2;
//! Maximum duration of this simulation in wall-clock hours, -1 is no limit
- real maximumHoursToRun = -1;
+ real maximumHoursToRun = -1;
//! Options for timing the run
- TimingOptions timingOptions;
+ TimingOptions timingOptions;
//! If true and supported, will tune the PP-PME load balance
- gmx_bool tunePme = TRUE;
+ gmx_bool tunePme = TRUE;
//! True if the user explicitly set the -ntomp command line option
- gmx_bool ntompOptionIsSet = FALSE;
+ gmx_bool ntompOptionIsSet = FALSE;
//! Options for IMD
- ImdOptions imdOptions;
+ ImdOptions imdOptions;
//! Increase the verbosity level in the logging and/or stdout/stderr
- gmx_bool verbose = FALSE;
+ gmx_bool verbose = FALSE;
//! If verbose=true, print remaining runtime at this step interval
- int verboseStepPrintInterval = 100;
+ int verboseStepPrintInterval = 100;
};
} // end namespace gmx