43efe9e417
with the single function, python pair styles can be massively sped up and made compatible to accelerators, as one can translate the analytic force and energy functions through LAMMPS into suitable tables and then simply use the on-the-fly tables for production runs
33 lines
545 B
Plaintext
33 lines
545 B
Plaintext
# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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lattice fcc 0.8442
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region box block 0 10 0 10 0 10
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create_box 1 box
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create_atoms 1 box
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mass * 1.0
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velocity all create 3.0 87287
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pair_style python 2.5
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pair_coeff * * potentials.LJCutMelt lj
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# generate tabulated potential from python variant
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pair_write 1 1 10000 rsq 0.01 2.5 lj_1_1.table LJ
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pair_style table linear 10000
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pair_coeff 1 1 lj_1_1.table LJ
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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fix 1 all nve
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thermo 50
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run 250
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shell rm lj_1_1.table
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