Action: OPT_DUMMY
| Module | ves |
|---|---|
| Description | Usage |
| Dummy optimizer for debugging. |   |
| output value | type |
| a scalar | scalar |
Output components
This action can calculate the values in the following table when the associated keyword is included in the input for the action. These values can be referenced elsewhere in the input by using this Action's label followed by a dot and the name of the value required from the list below.
| Name | Type | Keyword | Description |
|---|---|---|---|
| gradrms | scalar | MONITOR_INSTANTANEOUS_GRADIENT | the root mean square value of the coefficient gradient |
| gradmax | scalar | MONITOR_INSTANTANEOUS_GRADIENT | the largest absolute value of the coefficient gradient |
| avergradrms | scalar | MONITOR_AVERAGE_GRADIENT | the root mean square value of the averaged coefficient gradient |
| avergradmax | scalar | MONITOR_AVERAGE_GRADIENT | the largest absolute value of the averaged coefficient gradient |
Further details and examples
Text from manual goes here
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| BIAS | compulsory | none | the label of the VES bias to be optimized |
| STRIDE | compulsory | none | the frequency of updating the coefficients given in the number of MD steps |
| COEFFS_FILE | compulsory | coeffs.data | the name of output file for the coefficients |
| COEFFS_OUTPUT | compulsory | 100 | how often the coefficients should be written to file |
| COEFFS_FMT | optional | not used | specify format for coefficient file(s) (useful for decrease the number of digits in regtests) |
| COEFFS_SET_ID_PREFIX | optional | not used | suffix to add to the filename given in FILE to identify the bias, should only be given if a single filename is given in FILE when optimizing multiple biases |
| INITIAL_COEFFS | optional | not used | the name(s) of file(s) with the initial coefficients |
| MONITOR_INSTANTANEOUS_GRADIENT | optional | false | if quantities related to the instantaneous gradient should be outputted |
| TARGETDIST_AVERAGES_FILE | optional | not used | the name of output file for the target distribution averages |
| TARGETDIST_AVERAGES_OUTPUT | optional | not used | how often the target distribution averages should be written out to file |
| BIAS_OUTPUT | optional | not used | how often the bias(es) should be written out to file |
| FES_OUTPUT | optional | not used | how often the FES(s) should be written out to file |
| FES_PROJ_OUTPUT | optional | not used | how often the projections of the FES(s) should be written out to file |
| RESTART | optional | not used | allows per-action setting of restart (YES/NO/AUTO) |
| UPDATE_FROM | optional | not used | Only update this action from this time |
| UPDATE_UNTIL | optional | not used | Only update this action until this time |
| MULTIPLE_WALKERS | optional | false | if optimization is to be performed using multiple walkers connected via MPI |
| MONITOR_AVERAGE_GRADIENT | optional | false | if the averaged gradient should be monitored and quantities related to it should be outputted |
| MONITOR_AVERAGES_GRADIENT_EXP_DECAY | optional | not used | use an exponentially decaying averaging with a given time constant when monitoring the averaged gradient |
| MONITOR_HESSIAN | optional | false | also monitor the Hessian |