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# Testsystem for core-shell model compared to Mitchell and Fincham
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# Hendrik Heenen, June 2014
# ------------------------ INITIALIZATION ----------------------------
units metal
dimension 3
boundary p p p
atom_style full
# ----------------------- ATOM DEFINITION ----------------------------
fix csinfo all property/atom i_CSID
read_data data.coreshell fix csinfo NULL CS-Info
group cores type 1 2
group shells type 3 4
neighbor 2.0 bin
comm_modify vel yes
# ------------------------ FORCE FIELDS ------------------------------
kspace_style ewald 1.0e-6
pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D
pair_coeff * * 0.0 1.000 0.00 0.00 0.00
pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na
pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl
pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
bond_style harmonic
bond_coeff 1 63.014 0.0
bond_coeff 2 25.724 0.0
# ------------------------ Equilibration Run -------------------------------
reset_timestep 0
thermo 50
thermo_style custom step etotal pe ke temp press &
epair evdwl ecoul elong ebond fnorm fmax vol
compute CStemp all temp/cs cores shells
compute thermo_press_lmp all pressure thermo_temp # press for correct kinetic scalar
# output via chunk method
#compute prop all property/atom i_CSID
#compute cs_chunk all chunk/atom c_prop
#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector
thermo_modify temp CStemp press thermo_press_lmp
# 2 fmsec timestep
timestep 0.002
# velocity bias option
velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CStemp
velocity all scale 1427 temp CStemp
# thermostating using the core/shell decoupling
fix thermoberendsen all temp/berendsen 1427 1427 0.4
fix nve all nve
fix_modify thermoberendsen temp CStemp
run 500
unfix thermoberendsen
unfix nve
fix npt_equ all npt temp 1427 1427 0.04 iso 0 0 0.4
fix_modify npt_equ temp CStemp press thermo_press_lmp # pressure for correct kinetic scalar
run 500
unfix npt_equ
# ------------------------ Dynamic Run -------------------------------
fix npt_dyn all npt temp 1427 1427 0.04 iso 0 0 0.4
fix_modify npt_dyn temp CStemp press thermo_press_lmp # pressure for correct kinetic scalar
run 1000