forked from lijiext/lammps
59 lines
1.4 KiB
Plaintext
59 lines
1.4 KiB
Plaintext
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units real
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atom_style full
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read_data data.spce
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pair_style lj/cut/coul/long 12.0 12.0
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kspace_style pppm 1.0e-4
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pair_coeff 1 1 0.15535 3.166
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pair_coeff * 2 0.0000 0.0000
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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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bond_coeff 1 1000.00 1.000
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angle_coeff 1 100.0 109.47
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special_bonds lj/coul 0.0 0.0 1.0
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neighbor 2.0 bin
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fix 1 all shake 0.0001 20 0 b 1 a 1
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fix 2 all nvt temp 300.0 300.0 100.0
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# make certain that shake constraints are satisfied
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run 0 post no
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group one molecule 1 2
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# the following section shows equivalences between using the stress/tally compute and other computes and thermo keywords
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# compute per atom stress contributions
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compute spa all stress/atom NULL pair
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compute press all pressure NULL pair
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# compute stress contributions from one group with all
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compute c1 one stress/tally all
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# collect stress contributions from all with all
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compute c2 all stress/tally all
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compute one one reduce sum c_c1[1] c_c1[2] c_c1[3] c_spa[1] c_spa[2] c_spa[3]
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compute red all reduce sum c_spa[1] c_spa[2] c_spa[3] c_c2[1] c_c2[2] c_c2[3]
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#
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variable spa equal -(c_red[1]+c_red[2]+c_red[3])/(3.0*vol)
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variable press equal -(c_red[4]+c_red[5]+c_red[6])/(3.0*vol)
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variable one equal (c_one[1]+c_one[2]+c_one[3])/3.0
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variable ref equal (c_one[4]+c_one[5]+c_one[6])/3.0
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#velocity all create 300 432567 dist uniform
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timestep 2.0
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thermo_style custom step c_press v_spa v_press v_one v_ref
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thermo 10
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run 50
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