5.1. [replica] section

Specify the parameters of the replica exchange Monte Carlo part, such as the number of replicas, the temperature range, and the number of Monte Carlo steps. The example is shown as follows.

[replica]
nreplicas = 3
nprocs_per_replica = 1
kTstart = 500.0
kTend = 1500.0
nsteps = 5
RXtrial_frequency = 2
sample_frequency = 1
print_frequency = 1

5.1.1. Input Format

Specify a keyword and its value in the form keyword = value. Comments can also be entered by adding # (Subsequent characters are ignored).

5.1.2. Keywords

  • About temperatures

    • kTstart

    Format : float (>0)

    Description : Minimum temperature for the replica.

    • kTend

    Format : float (>0)

    Description : Maximum temperature for the replica.

    • nsteps

    Format : int (nature number)

    Description : Number of temperature divisions.

  • About replica

    • nprocs_per_replica

    Format : int (nature number)

    Description : The number of processes for the replica. Default value = 1.

    • nreplicas

    Format : int

    Description : The number of replicas.

  • Others

    • RXtrial_frequency

    Format : int (nature number)

    Description : The number of Monte Carlo steps for replica exchange. Default = 1.

    • sample_frequency

    Format : int (nature number)

    Description : The number of Monte Carlo steps for observation of physical quantities. Default value = 1.

    • print_frequency

    Format : int (nature number)

    Description : The number of Monte Carlo steps for saving physical quantities. Default value = 1.