forked from lijiext/lammps
60 lines
1.9 KiB
Plaintext
Executable File
60 lines
1.9 KiB
Plaintext
Executable File
# Example for running DPD-RX
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log log.dpdrx-shardlow
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boundary p p p
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units metal # ev, ps
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atom_style dpd
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atom_modify map array
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fix 4 all rx kinetics.dpdrx none dense lammps_rk4 1
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lattice hcp 6.6520898 origin 0.0833333333333 0.25 0.25 orient z 1 0 0 orient x 0 1 0 orient y 0 0 1
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region box block 0 6.0 0 6.0 0.0 6.0 units lattice
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create_box 2 box
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region atoms block 0 6.0 0 6.0 0.0 6.0 units lattice
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create_atoms 1 region atoms
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comm_modify mode single vel yes
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mass * 222.12
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#Set concentrations
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set atom * d_rdx 1.00
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set atom * d_h2 0.0
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set atom * d_no2 0.0
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set atom * d_n2 0.0
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set atom * d_hcn 0.0
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set atom * d_no 0.0
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set atom * d_h2o 0.0
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set atom * d_co 0.0
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set atom * d_co2 0.0
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#Set the kinetic temperature of the particles
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velocity all create 2065.0 875661 dist gaussian
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#Set the internal temperature of the particles
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set atom * dpd/theta 2065.00
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timestep 0.001
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pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00
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pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00
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pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00
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fix 1 all shardlow
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fix 2 all nve
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fix 3 all eos/table/rx linear table.eos 4001 KEYWORD thermo.dpdrx
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compute dpdU all dpd
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compute dpdUatom all dpd/atom
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compute crdx all property/atom d_rdx
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variable totEnergy equal pe+c_dpdU[1]+c_dpdU[2]+c_dpdU[3]
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thermo 1
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thermo_style custom step temp press vol pe ke c_dpdU[1] c_dpdU[2] c_dpdU[3] v_totEnergy c_dpdU[4]
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thermo_modify format float %15.8f flush yes
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dump 2 all custom 1 dump.dpdrx id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
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dump_modify 2 sort id
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run 10
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