74 lines
1.5 KiB
Plaintext
74 lines
1.5 KiB
Plaintext
# Demonstrate bispectrum computes with local grid
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# Initialize simulation
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variable nsteps index 0
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variable nrep index 1
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variable a index 3.316
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variable ngrid index 2
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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 &
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a1 1 0 0 &
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a2 0 1 0 &
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a3 0 0 1 &
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basis 0 0 0 &
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basis 0.5 0.5 0.5 &
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# origin 0.25 0.25 0.25
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 1 box
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create_atoms 1 box
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mass 1 180.88
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# choose potential
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include Ta06A.snap
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# define grid compute and atom compute
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group snapgroup type 1
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variable twojmax equal 2
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variable rcutfac equal 4.67637
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variable rfac0 equal 0.99363
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variable rmin0 equal 0
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variable wj equal 1
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variable radelem equal 0.5
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variable bzero equal 0
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variable quad equal 0
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variable switch equal 1
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compute b all sna/atom &
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${rcutfac} ${rfac0} ${twojmax} ${radelem} &
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${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
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quadraticflag ${quad} switchflag ${switch}
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compute mygridlocal all sna/grid/local grid ${ngrid} ${ngrid} ${ngrid} &
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${rcutfac} ${rfac0} ${twojmax} ${radelem} &
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${wj} rmin0 ${rmin0} bzeroflag ${bzero} &
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quadraticflag ${quad} switchflag ${switch}
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# define output
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# mygrid is ngrid by (3+nbis) = 8x8
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thermo_style custom step temp ke pe vol
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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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dump mydump_bgridlocal all local 1000 dump_bgridlocal index c_mygridlocal[*]
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# run
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run 0
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