mirror of https://github.com/lammps/lammps.git
29 lines
743 B
Plaintext
29 lines
743 B
Plaintext
# -- Init section --
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include system.in.init
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# -- Atom definition section --
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read_data system.data
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# -- Settings Section --
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include system.in.settings
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# Optional: Make sure the pairwise energies look reasonable:
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#pair_write 2 2 1001 r 2.6 16.0 test_tail-tail.dat t-t 0 0
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#pair_write 2 3 1001 r 2.6 16.0 test_tail-head.dat t-h 0 0
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#pair_write 1 2 1001 r 2.6 16.0 test_int-tail.dat i-t 0 0
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#pair_write 1 1 2573 r 2.6 16.0 test_int-int.dat i-i 0 0
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#pair_write 1 3 1001 r 2.6 16.0 test_int-head.dat i-h 0 0
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#pair_write 3 3 1001 r 2.6 16.0 test_head-head.dat h-h 0 0
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# -- Run section --
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dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
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minimize 1.0e-5 1.0e-7 500 2000
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write_restart system_after_min.rst
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