Restarting a run

It is possible to restart a run that has terminated abrutly, or that has terminated succesfully, but needs to be further extended. This is done by rerunning the job while providing the path of the lastly saved binary state file (see Output Files) as the parameter to the option --restart (see Command-line).

When restarting a run, the input file can be altered so as to override the original input parameters stored in the state file. This can be used, for example, to allow for more grid-shifting iterations to be executed, after the maximum number has already been reached. The parameters of which the values in the input file override those in the state file are indicated as mergeable in their corresponding descriptions in the section Input File. For a quick reference, they are also listed below:

Block

Parameter

Remarks

gridshift

maxshifts

gridshift

margins

For type default

gridshift

ncut

For type default

optimize

type

optimize

references

optimize

weights

optimize

tolerances

protocol

maxsteps

For type gmx

protocol

minfactor

For type gmx

protocol

maxsteps

For type gmx_alchemical

protocol

minfactor

For type gmx_alchemical