Gromacs
5.1.3
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#include "gromacs/fileio/filenm.h"
#include "gromacs/legacyheaders/types/commrec.h"
#include "gromacs/utility/basedefinitions.h"
This file declares functions for mdrun to call to manage the details of doing a restart (ie. reading checkpoints, appending output files).
Functions | |
void | handleRestart (t_commrec *cr, gmx_bool bTryToAppendFiles, const int NFILE, t_filenm fnm[], gmx_bool *bDoAppendFiles, gmx_bool *bStartFromCpt) |
Handle startup of mdrun, particularly regarding -cpi and -append. More... | |
void handleRestart | ( | t_commrec * | cr, |
gmx_bool | bTryToAppendFiles, | ||
const int | NFILE, | ||
t_filenm | fnm[], | ||
gmx_bool * | bDoAppendFiles, | ||
gmx_bool * | bStartFromCpt | ||
) |
Handle startup of mdrun, particularly regarding -cpi and -append.
If there is a checkpoint file, then prepare to start from that state. If there is also appending, then organize the file naming accordingly, if possible. Issues various fatal errors if the input conditions are inconsistent or broken. fnm
is updated with suffix strings for part numbers if we are doing a restart from checkpoint and are not appending.
Does communication to coordinate behaviour between all ranks of a simulation, and/or simulations.
[in] | cr | Communication structure |
[in] | bTryToAppendFiles | Whether mdrun -append was used |
[in] | NFILE | Size of fnm struct |
[in,out] | fnm | Filename parameters to mdrun |
[out] | bDoAppendFiles | Whether mdrun will append to files |
[out] | bStartFromCpt | Whether mdrun will start from the -cpi file |