1 2# Demonstrate MLIAP interface to quadratic SNAP potential 3 4# Initialize simulation 5 6variable nsteps index 100 7variable nrep equal 4 8variable a equal 3.1803 9units metal 10 11# generate the box and atom positions using a BCC lattice 12 13variable nx equal ${nrep} 14variable ny equal ${nrep} 15variable nz equal ${nrep} 16 17boundary p p p 18 19lattice bcc $a 20region box block 0 ${nx} 0 ${ny} 0 ${nz} 21create_box 1 box 22create_atoms 1 box 23displace_atoms all random 0.01 0.01 0.01 12345 24 25mass 1 183.84 26 27# choose potential 28 29include W.quadratic.mliap 30 31# Setup output 32 33compute eatom all pe/atom 34compute energy all reduce sum c_eatom 35 36compute satom all stress/atom NULL 37compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] 38variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) 39 40thermo_style custom step temp epair c_energy etotal press v_press 41thermo 10 42thermo_modify norm yes 43 44# Set up NVE run 45 46timestep 0.5e-3 47neighbor 1.0 bin 48neigh_modify once no every 1 delay 0 check no 49 50# Run MD 51 52velocity all create 300.0 4928459 loop geom 53fix 1 all nve 54run ${nsteps} 55 56