Gromacs
2026.0-dev-20241121-c76fa1e
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#include <gromacs/mdlib/stophandler.h>
Class setting the stop signal based on maximal run time.
Main rank sets the stop signal if run time exceeds maximal run time.
Public Member Functions | |
StopConditionTime (int nstList, real maximumHoursToRun, int nstSignalComm) | |
StopConditionTime constructor. | |
StopSignal | getSignal (int64_t step, FILE *fplog, gmx_walltime_accounting *walltime_accounting) |
Decides whether a stopping signal needs to be set. More... | |
StopSignal gmx::StopConditionTime::getSignal | ( | int64_t | step, |
FILE * | fplog, | ||
gmx_walltime_accounting * | walltime_accounting | ||
) |
Decides whether a stopping signal needs to be set.
Stop signal is set if run time is greater than 99% of maximal run time. Signal will trigger stopping of the simulation at the next neighbor-searching step.