RESTART

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.

Attention

This directive can have also other side effects, e.g. on METAD and PBMETAD and on some analysis action.

Examples

Using the following input:

Click on the labels of the actions for more information on what each action computes

d: DISTANCE 
ATOMS
the pair of atom that we are calculating the distance between. 
=1,2 The DISTANCE action with label d calculates a single scalar value
PRINT 
ARG
compulsory keyword 
the labels of the values that you would like to print to the file 
=d 
FILE
the name of the file on which to output these quantities 
=out The PRINT action with label 

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:

Click on the labels of the actions for more information on what each action computes

RESTART The RESTART action with label 
d: DISTANCE 
ATOMS
the pair of atom that we are calculating the distance between. 
=1,2 The DISTANCE action with label d calculates a single scalar value
PRINT 
ARG
compulsory keyword 
the labels of the values that you would like to print to the file 
=d 
FILE
the name of the file on which to output these quantities 
=out The PRINT action with label 

the file 'out' will be appended.

In the following case, file out1 will be backed up and file out2 will be concatenated

Click on the labels of the actions for more information on what each action computes

RESTART The RESTART action with label 
d1: DISTANCE 
ATOMS
the pair of atom that we are calculating the distance between. 
=1,2 The DISTANCE action with label d1 calculates a single scalar value
d2: DISTANCE 
ATOMS
the pair of atom that we are calculating the distance between. 
=1,2 The DISTANCE action with label d2 calculates a single scalar value
PRINT 
ARG
compulsory keyword 
the labels of the values that you would like to print to the file 
=d1 
FILE
the name of the file on which to output these quantities 
=out1 
RESTART
allows per-action setting of restart (YES/NO/AUTO) 
=NO The PRINT action with label 
PRINT 
ARG
compulsory keyword 
the labels of the values that you would like to print to the file 
=d2 
FILE
the name of the file on which to output these quantities 
=out2 The PRINT action with label 

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

Click on the labels of the actions for more information on what each action computes

RESTART 
NO
( default=off ) switch off restart - can be used to override the behavior of the
MD engine 
 The RESTART action with label 
d1: DISTANCE 
ATOMS
the pair of atom that we are calculating the distance between. 
=1,2 The DISTANCE action with label d1 calculates a single scalar value
PRINT 
ARG
compulsory keyword 
the labels of the values that you would like to print to the file 
=d1 
FILE
the name of the file on which to output these quantities 
=out1 The PRINT action with label 

Glossary of keywords and components

Options

NO	( default=off ) switch off restart - can be used to override the behavior of the MD engine