####################################################################### # 15 Jun 99 # # # # Example: Simple MC command example # # # ####################################################################### # # # The MC command performs the Metropolis algorithm on the atomic # # configuration - displacing atoms at random according to the step # # size given by the SIZE command, and then accepting or rejecting # # that step according to the change in energy and the assigned # # temperature. # # # # In this example we start with a perfect FCC Ni lattice, displace # # the atoms using MC for 1000 steps so that they are no longer at # # their perfect lattice positions, then use teh moecular dynamics # # QUENCH command to relax the atoms back toward their perfect # # positions. # # # ####################################################################### # The format of the MC command is # # # # MC nstep temp # # # # where nstep is the number of MC steps to perform # # temp is the temperature of the algorithm # # # # also needed is the SIZE command.. # # # # SIZE size # # # # where size is the Metropolis step size (angstroms) # # # ####################################################################### read ../nial.txt box 8 8 8 fill particle 4 1 1/4 1/4 1/4 1 1/4 3/4 3/4 1 3/4 1/4 3/4 1 3/4 3/4 1/4 fill go scale 3.52 write energy write cor mc.cor # # Do Metropolis for 1000 steps at 800 K # size 1e-3 mc 1000 800 write energy write cor +mc.cor # # Set mass for following Quench # (You don't need to set the mass for MC command) # select all # note - MASS1 is set in the nial.txt file mass MASS1 # # Quench resulting configuration # dtime 3e-15 quench 1000 write energy write cor +mc.cor