MULTIPLE_WALKERS

Enables and configures the metadynamics using multiple walkers. [Edit on GitHub]

Subsections

• WALKERS_FILE_NAME

Keywords

• SECTION_PARAMETERS

• NUMBER_OF_WALKERS

• WALKERS_STATUS

• WALKER_COMM_FREQUENCY

• WALKER_ID

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &MULTIPLE_WALKERS T

Description: Controls the usage of the multiple walkers in a metadynamics run. [Edit on GitHub]

NUMBER_OF_WALKERS

Type: integer
Usage: NUMBER_OF_WALKERS

Description: Sets the total number of walkers in the metadynamic run. [Edit on GitHub]

WALKERS_STATUS

Type: integer[ ]
Usage: WALKERS_STATUS ..

Description: Stores the status of the several walkers in the local run. [Edit on GitHub]

WALKER_COMM_FREQUENCY

Type: integer
Default: 1
Usage: WALKER_COMM_FREQUENCY

Description: Sets the frequency (in unit of spawned hills) for the communication between the several walkers, in order to update the local list of hills with the ones coming from the other walkers [Edit on GitHub]

WALKER_ID

Type: integer
Usage: WALKER_ID

Description: Sets the walker ID for the local metadynamics run. [Edit on GitHub]