Action: DEBUG

Module	generic
Description	Usage
Set some debug options.

Details and examples

Set some debug options.

This action can be used while debugging or optimizing plumed. The example input below demonstates two useful ways you can use the DEBUG command

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

# print detailed (action-by-action) timers at the end of simulation
a: DEBUGSet some debug options. More details DETAILED_TIMERS switch on detailed timers
# dump every two steps which are the atoms required from the MD code
The DEBUG action with label a calculates somethingb: DEBUGSet some debug options. More details logRequestedAtoms write in the log which atoms have been requested at a given time, in PLUMED<2 STRIDE the frequency with which this action is to be performed=2
The DEBUG action with label b calculates something

For diagnosing non-finite values in an action graph, set the environment variable PLUMED_NONFINITE_ACTION_TRACE before starting the program. It accepts comma- or space-separated action labels, or * for all labels. The selection is read once per process and is disabled when unset. This option is independent of the DEBUG action.

Selected actions are checked after their forward calculation for non-finite values and scalar derivatives. During force propagation, selected action forces and the atomic-position and cell force buffers are also checked. A failure reports the step, forward/backward phase, triggering action, target component and element. The diagnostic can add substantial overhead. All spatial MPI ranks must use the same selection and action graph. The first failing rank is reported to every rank before an exception is raised. Separate multi-simulation communicators are not synchronized by this diagnostic; the MD code must terminate the other replicas if one replica raises an exception. It does not check all internal action state or grid-derivative layouts, and cannot detect errors introduced later by the molecular dynamics engine. A finite result is not evidence of a valid physical simulation.

Full list of keywords

The following table describes the keywords and options that can be used with this action

Keyword	Type	Default	Description
STRIDE	compulsory	1	the frequency with which this action is to be performed
LOGACTIVITYThis keyword do not have examples	optional	false	write in the log which actions are inactive and which are inactive, in PLUMED<2
LOGREQUESTEDATOMS	optional	false	write in the log which atoms have been requested at a given time, in PLUMED<2
NOVIRIALThis keyword do not have examples	optional	false	switch off the virial contribution for the entirety of the simulation
DETAILED_TIMERS	optional	false	switch on detailed timers
FILEThis keyword do not have examples	optional	not used	the name of the file on which to output these quantities