27 lines
573 B
Plaintext
27 lines
573 B
Plaintext
# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode
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units metal
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atom_style full
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atom_modify sort 0 0.0
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read_data 2uo2.lmp
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velocity all create 300.0 87287 loop geom
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neighbor 1.0 bin
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neigh_modify every 1 delay 0 check yes
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timestep 0.00025
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fix 1 all nve
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fix 2 all mdi/qm virial yes elements 92 8
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thermo_style custom step temp pe etotal press
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thermo 1
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dump 1 all custom 1 dump.aimd.mpi &
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id type x y z vx vy vz fx fy fz
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run 20
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