53 lines
1.3 KiB
Plaintext
53 lines
1.3 KiB
Plaintext
# Demonstrate bispectrum computes
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# initialize simulation
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variable nsteps index 0
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variable nrep equal 2
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variable a equal 2.0
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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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atom_modify map hash
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lattice bcc $a
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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create_box 2 box
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create_atoms 2 box
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mass * 180.88
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displace_atoms all random 0.1 0.1 0.1 123456
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# set up dummy potential to satisfy cutoff
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variable rcutfac equal 6.0
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pair_style zero ${rcutfac}
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pair_coeff * *
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# set up per-atom computes
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compute ld all pod/atom Ta_param.pod Ta_coefficients.pod Ta Ta
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compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta
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# set up compute snap generating global array
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compute gdd all pod/global Ta_param.pod Ta_coefficients.pod Ta Ta
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#fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector
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compute ldd all pod/local Ta_param.pod Ta_coefficients.pod Ta Ta
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#fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector
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#dump mydump_ld all custom 1000 dump_ld id c_ld[*]
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#dump mydump_dd all custom 1000 dump_dd id c_dd[*]
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variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor
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fix ldprint all print 1 "${sample_ld1}"
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run ${nsteps}
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