forked from lijiext/lammps
89 lines
1.7 KiB
Plaintext
89 lines
1.7 KiB
Plaintext
# Exercise different output data options
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variable len equal 4.0
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variable lenz equal 10.0
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dimension 2
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units metal
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boundary f f p
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lattice hex 1.0 origin 0.25 0.25 0.0
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atom_style atomic
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region box block 0 ${len} 0 ${len} 0.0 ${lenz}
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region atoms block 0 ${len} 0 ${len} 0.0 0.0
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create_box 1 box
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create_atoms 1 region atoms
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mass 1 1.0
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pair_style lj/cut 2.5
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pair_coeff 1 1 0.0 1.0
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neighbor 1.0 nsq
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#
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# TEST 1:
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#
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# This compute voronoi generates all three
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# types of quantity: per-atom, local, and global
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compute v1 all voronoi/atom neighbors yes edge_histo 6
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# write voronoi per-atom quantities to a file
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dump dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
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# writing voronoi local quantities to a file
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dump dlocal all local 1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3]
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# sum up a voronoi per-atom quantity
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compute volvor all reduce sum c_v1[1]
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variable volsys equal lz*lx*ly
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variable err equal c_volvor-v_volsys
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# output voronoi global quantities
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thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
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thermo 1
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run 0
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uncompute v1
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uncompute volvor
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undump dperatom
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undump dlocal
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#
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# TEST 2:
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#
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# This compute voronoi generates
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# local and global quantities, but
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# not per-atom quantities
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compute v2 all voronoi/atom neighbors yes edge_histo 6 peratom no
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# write voronoi local quantities to a file
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dump d2 all local 1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3]
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# sum up a voronoi local quantity
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compute sumarea all reduce sum c_v2[3]
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# output voronoi global quantities
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thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7]
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thermo 1
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run 0
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