62 lines
1.4 KiB
Plaintext
62 lines
1.4 KiB
Plaintext
# Demonstrate bispectrum per-atom and grid computes
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# Invoked from grid.py
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# pass in values for ngridx, ngridy, ngridz, twojmax
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# Initialize simulation
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variable nsteps equal 0
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variable nrep equal 1
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variable a equal 3.316
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units metal
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# generate the box and atom positions using a BCC lattice
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variable nx equal ${nrep}
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variable ny equal ${nrep}
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variable nz equal ${nrep}
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boundary p p p
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lattice custom ${a} a1 1 0 0 a2 0 1 0 a3 0 0 1 basis 0 0 0 basis 0.5 0.5 0.5
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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mass 1 180.88
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# define grid compute and atom compute
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group snapgroup type 1
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variable rcutfac equal 4.67637
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variable rfac0 equal 0.99363
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variable rmin0 equal 0
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variable wj equal 1
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variable radelem equal 0.5
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variable bzero equal 0
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variable quad equal 0
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variable switch equal 1
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compute b all sna/atom ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quad} switchflag ${switch}
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compute bgrid all sna/grid grid ${ngridx} ${ngridy} ${ngridz} ${rcutfac} ${rfac0} ${twojmax} ${radelem} ${wj} rmin0 ${rmin0} bzeroflag ${bzero} quadraticflag ${quad} switchflag ${switch}
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# create dummy potential for neighbor list
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variable rcutneigh equal 2.0*${rcutfac}*${radelem}
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pair_style zero ${rcutneigh}
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pair_coeff * *
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# define output
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thermo_style custom step temp ke pe vol c_bgrid[1][1]
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thermo_modify norm yes
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dump mydump_b all custom 1000 dump_b id c_b[*]
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# run
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run 0
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