2017-02-14 20:42:36 +08:00
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# Testsystem for core-shell model compared to Mitchell and Fincham
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2017-02-14 20:14:22 +08:00
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# Hendrik Heenen, June 2014
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# ------------------------ INITIALIZATION ----------------------------
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units metal
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dimension 3
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boundary p p p
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atom_style full
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# ----------------------- ATOM DEFINITION ----------------------------
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fix csinfo all property/atom i_CSID
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read_data data.coreshell fix csinfo NULL CS-Info
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group cores type 1 2
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group shells type 3 4
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neighbor 2.0 bin
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comm_modify vel yes
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# ------------------------ FORCE FIELDS ------------------------------
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kspace_style ewald 1.0e-6
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pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D
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pair_coeff * * 0.0 1.000 0.00 0.00 0.00
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pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na
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pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl
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pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
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bond_style harmonic
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bond_coeff 1 63.014 0.0
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bond_coeff 2 25.724 0.0
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# ------------------------ Equilibration Run -------------------------------
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reset_timestep 0
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thermo 50
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thermo_style custom step etotal pe ke temp press &
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epair evdwl ecoul elong ebond fnorm fmax vol
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compute CStemp all temp/cs cores shells
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compute thermo_press_lmp all pressure thermo_temp # press for correct kinetic scalar
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# output via chunk method
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#compute prop all property/atom i_CSID
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#compute cs_chunk all chunk/atom c_prop
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#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
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#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector
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thermo_modify temp CStemp press thermo_press_lmp
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# 2 fmsec timestep
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timestep 0.002
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# velocity bias option
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velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CStemp
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velocity all scale 1427 temp CStemp
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# thermostating using the core/shell decoupling
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fix thermoberendsen all temp/berendsen 1427 1427 0.4
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fix nve all nve
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fix_modify thermoberendsen temp CStemp
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run 500
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unfix thermoberendsen
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unfix nve
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fix npt_equ all npt temp 1427 1427 0.04 iso 0 0 0.4
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fix_modify npt_equ temp CStemp press thermo_press_lmp # pressure for correct kinetic scalar
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run 500
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unfix npt_equ
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# ------------------------ Dynamic Run -------------------------------
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fix npt_dyn all npt temp 1427 1427 0.04 iso 0 0 0.4
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fix_modify npt_dyn temp CStemp press thermo_press_lmp # pressure for correct kinetic scalar
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run 1000
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