in.lammps

clear
# --------------------- VARIABLES-------------------------
variable        NSTEPS          equal 300000
variable        THERMO_FREQ     equal 10
variable        DUMP_FREQ       equal 10
variable        TEMP            equal 120.000000
variable        PRES            equal 3000.000000
variable        TAU_T           equal 0.200000
variable        TAU_P           equal 2.000000
# ---------------------- INITIALIZAITION ------------------
units           metal
boundary        p p p
atom_style      atomic
# --------------------- ATOM DEFINITION ------------------
box             tilt large
read_data       conf.lmp
replicate       1 1 1
change_box      all triclinic
mass            1 118.710000
# --------------------- FORCE FIELDS ---------------------
pair_style      meam 
pair_coeff      * * /home/fengbo/4_Sn/meam_files/library_18Metal.meam Sn /home/fengbo/4_Sn/meam_files/Sn_18Metal.meam Sn
# --------------------- MD SETTINGS ----------------------
neighbor        1.0 bin
timestep        0.002
thermo          ${THERMO_FREQ}
compute         allmsd all msd
thermo_style    custom step ke pe etotal enthalpy temp press vol c_allmsd[*]
thermo_modify   float format %20.6f
dump            1 all custom ${DUMP_FREQ} traj.dump id type x y z
fix             1 all npt temp ${TEMP} ${TEMP} ${TAU_T} aniso ${PRES} ${PRES} ${TAU_P} couple xy
fix             mzero all momentum 10 linear 1 1 1
# --------------------- INITIALIZE -----------------------
velocity        all create ${TEMP} 23902
velocity        all zero linear
# --------------------- RUN ------------------------------
run             ${NSTEPS}
write_data      final.lmp