Gromacs  2019-beta2
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MdrunOptions Struct Reference

#include <gromacs/mdlib/mdrun.h>

+ Collaboration diagram for MdrunOptions:


Collection of all options of mdrun that are not processed separately.

Public Attributes

gmx_bool rerun = false
 Re-compute energies, and possibly forces, for frames from an input tracjectory.
gmx_bool rerunConstructVsites = false
 Re-construct virual sites durin a rerun simulation.
int globalCommunicationInterval = -1
 Request to do global communication at this interval in steps, -1 is determine from inputrec (deprecated).
gmx_bool reproducible = false
 Try to make the simulation binary reproducible.
gmx_bool writeConfout = true
 Write confout.gro at the end of the run.
ContinuationOptions continuationOptions
 Options for continuing a simulation from a checkpoint file.
CheckpointOptions checkpointOptions
 Options for checkpointing th simulation.
int64_t numStepsCommandline = -2
 Number of steps to run, -2 is use inputrec, -1 is infinite.
real maximumHoursToRun = -1
 Maximum duration of this simulation in wall-clock hours, -1 is no limit.
TimingOptions timingOptions
 Options for timing the run.
gmx_bool tunePme = true
 If true and supported, will tune the PP-PME load balance.
gmx_bool ntompOptionIsSet = false
 True if the user explicitly set the -ntomp command line option.
ImdOptions imdOptions
 Options for IMD.
gmx_bool verbose = false
 Increase the verbosity level in the logging and/or stdout/stderr.
int verboseStepPrintInterval = 100
 If verbose=true, print remaining runtime at this step interval.

The documentation for this struct was generated from the following file: