forked from lijiext/lammps
47 lines
1.4 KiB
Plaintext
47 lines
1.4 KiB
Plaintext
# This example demonstrates the use of various fix qeq variants with pair reax/c
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# You can comment in/out various versions below
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#
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# 1) Fix qeq/shielded generates the same results compared to fix qeq/reax when
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# used with pair_style reax/c, provided that the QEq parameters are the same.
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#
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# 2) Fix qeq/point and fix qeq/dynamic generate comparable results provided that
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# the QEq parameters are the same. These two styles can also be used with
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# pair_style reax/c.
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units real
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atom_style charge
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read_data data.CHO
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pair_style reax/c NULL checkqeq no
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pair_coeff * * ffield.reax.cho H C O
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neighbor 1 bin
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neigh_modify every 1 delay 0 check yes
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group type1 type 1
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compute charge1 type1 property/atom q
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compute q1 type1 reduce ave c_charge1
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group type2 type 2
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compute charge2 type2 property/atom q
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compute q2 type2 reduce ave c_charge2
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group type3 type 3
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compute charge3 type3 property/atom q
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compute q3 type3 reduce ave c_charge3
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variable qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3
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thermo_style custom step pe c_q1 c_q2 c_q3 v_qtot
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thermo 1
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velocity all create 300.0 1281937
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fix 1 all nve
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fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq.reax
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#fix 2 all qeq/shielded 1 10.0 1e-6 400 param.qeq1
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#fix 2 all qeq/point 1 10.0 1e-6 400 param.qeq1
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#fix 2 all qeq/dynamic 1 10.0 1e-3 100 param.qeq1
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timestep 0.25
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run 10
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