# basic input script for MnAs # ---------- Initialize Simulation --------------------------------------------- clear #clearing most of the input units metal dimension 3 boundary p p p newton on #internal storage of atom attributes atom_style charge atom_modify map array #storage options of processor # ---------- Create Atoms ------------------------------------------------------ variable nsteps equal 3000 read_data start_config timestep 0.001 # ---------- Define Interatomic Potential -------------------------------------- mass 1 63.546 mass 2 15.9994 pair_style comb pair_coeff * * ffield.comb Cu O # ---------- Define Settings --------------------------------------------------- #neighbor list settings neighbor 2.0 bin neigh_modify delay 10 check yes #assigning starting velocities velocity all create 300.0 4128459 mom yes dist gaussian # ---------- Run Minimization --------------------- reset_timestep 0 #if timestep isn't 0 #operation on particles fix c_equ all qeq/comb 10 0.0001 file charge_output fix 1 all nve #output thermo 1 thermo_style custom step temp ke pe etotal #snapshot output dump myDump all custom ${nsteps} snap_q x y z q #starting of actual run run ${nsteps} write_data end_config print "All done!"