33 lines
979 B
Plaintext
33 lines
979 B
Plaintext
variable tag string ref
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log log.lammps_${tag}
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atom_style full
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units real
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bond_style harmonic
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angle_style harmonic
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include "p3m3dc.settings"
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boundary p p f
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pair_style lj/cut/coul/long 16 16
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#processors * * 2
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read_data "cap.data"
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include "cgil.settings"
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neigh_modify check no # force neighbor list rebuild for cost testing
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#dump alldump all custom 1000 all_${tag}.lammpstrj id mol type x y z q
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fix fxnvt electrolyte nvt temp 500.0 500.0 100.
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fix fxupdate bot electrode/conp -1.0 1.979 couple top 1.0 symm on
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variable q atom q
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compute qtop top reduce sum v_q
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compute qbot bot reduce sum v_q
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compute qall ele reduce sum v_q
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compute ctemp electrolyte temp
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fix print all print 10 "$(step:%8.3g) $(c_qtop:%20.15e) $(c_qbot:%20.15e)" file ${tag}.csv screen no title "#Fix electrode equal-style variable test setting = etypes"
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thermo 10
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timestep 2.5
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thermo_style custom step c_ctemp epair etotal c_qtop c_qbot c_qall
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run 50
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