67962b15fc
- make all python potential classes derived from LAMMPSPairPotential which contains shared functionality. We currently don't check for supported atom types. may want to add that again later. - keep track of skipped atom types in the C++ code. - add test against units setting. must set self.units='...' in constructor - make compute_force method consistent with Pair::single() in LAMMPS and return force/r instead of force. - rename potentials.py to py_pot.py - update test runs. some small tweaks.
59 lines
774 B
Plaintext
59 lines
774 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 * * py_pot.LJCutMelt 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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write_data melt.data
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write_restart melt.restart
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clear
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read_restart melt.restart
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pair_style python 2.5
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pair_coeff * * py_pot.LJCutMelt lj
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fix 1 all nve
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thermo 50
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run 250
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clear
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units lj
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atom_style atomic
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read_data melt.data
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pair_style python 2.5
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pair_coeff * * py_pot.LJCutMelt 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 melt.data melt.restart
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