TUTORIAL 2 : Exercise 2

Target acceptance ratio

The ratio of accepted volume moves is controlled by max_vol_change in a similar manner to the atom displacements. The is initially set in DL_MONTE by the keyword maxvolchange <change/2>. During the simulation the value is automatically adjusted in DL_MONTE as for the atoms. acceptvolupdate <frequency> determines the frequency of the calculation to adjust the maximum volume change and acceptvolratio <target ratio> is the desired ratio of accepted to rejected volume displacements. Introduce the directives to your calculation and evaluate how they affect sampling.

The script:


will extract the information detailing the volume moves from OUTPUT.000.

Further exercises

Move on to TUTORIAL 3 : RDF and learn how to obtain radial distribution functions (RDF).