forked from lijiext/lammps
54 lines
1.4 KiB
Plaintext
54 lines
1.4 KiB
Plaintext
# DFF generated Lammps input file
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units real
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atom_style full
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boundary p p p
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pair_style lj/cut/coul/long 10.0
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pair_modify mix arithmetic
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pair_modify tail yes
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kspace_style pppm 1.0e-4
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dielectric 1.0
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special_bonds amber
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bond_style harmonic
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angle_style harmonic
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dihedral_style none
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improper_style none
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read_data data.cos.1000SPCE
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variable T equal 300
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variable P equal 1.0
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velocity all create ${T} 12345 mom yes rot yes dist gaussian
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timestep 1.0
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# Constraint ##################################
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fix com all momentum 100 linear 1 1 1
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fix rigid all shake 1e-4 20 0 b 1 a 1
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# Viscosity ##################################
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variable A equal 0.05e-5 # angstrom/fs^2
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fix cos all accelerate/cos ${A}
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compute cos all viscosity/cos
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variable density equal density
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variable lz equal lz
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variable vMax equal c_cos[7] # velocity of atoms at z=0
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variable invVis equal v_vMax/${A}/v_density*39.4784/v_lz/v_lz*100 # reciprocal of viscosity 1/Pa/s
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fix npt all npt temp ${T} ${T} 100 iso ${P} ${P} 1000
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fix_modify npt temp cos
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thermo_style custom step cpu temp press pe density v_vMax v_invVis
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thermo_modify temp cos
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thermo 100
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################################################
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dump 1 all custom 10000 dump.lammpstrj id mol type element q xu yu zu
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dump_modify 1 sort id element O H
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run 2000
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