This is part of the setup module |
Activate restart.
This is a Setup directive and, as such, should appear at the beginning of the input file. It influences the way PLUMED treat files open for writing (see also Files).
Notice that it is also possible to enable or disable restart on a per-action basis using the RESTART keyword on a single action. In this case, the keyword should be assigned a value. RESTART=AUTO means that global settings are used, RESTART=YES or RESTART=NO respectively enable and disable restart for that single action.
Using the following input:
d: DISTANCEATOMS=1,2 PRINTthe pair of atom that we are calculating the distance between.ARG=dthe input for this action is the scalar output from one or more other actions.FILE=outthe name of the file on which to output these quantities
a new 'out' file will be created. If an old one is on the way, it will be automatically backed up.
On the other hand, using the following input:
RESTART d: DISTANCEATOMS=1,2 PRINTthe pair of atom that we are calculating the distance between.ARG=dthe input for this action is the scalar output from one or more other actions.FILE=outthe name of the file on which to output these quantities
the file 'out' will be appended.
In the following case, file out1 will be backed up and file out2 will be concatenated
RESTART d1: DISTANCEATOMS=1,2 d2: DISTANCEthe pair of atom that we are calculating the distance between.ATOMS=1,2 PRINTthe pair of atom that we are calculating the distance between.ARG=d1the input for this action is the scalar output from one or more other actions.FILE=out1the name of the file on which to output these quantitiesRESTART=NO PRINTallows per-action setting of restart (YES/NO/AUTO)ARG=d2the input for this action is the scalar output from one or more other actions.FILE=out2the name of the file on which to output these quantities
In the following case, file out will backed up even if the MD code thinks that we are restarting. Notice that not all the MD code send to PLUMED information about restarts. If you are not sure, always put RESTART
when you are restarting and nothing when you aren't
RESTARTNOd1: DISTANCE( default=off ) switch off restart - can be used to override the behavior of the MD engineATOMS=1,2 PRINTthe pair of atom that we are calculating the distance between.ARG=d1the input for this action is the scalar output from one or more other actions.FILE=out1the name of the file on which to output these quantities
NO | ( default=off ) switch off restart - can be used to override the behavior of the MD engine |