38 lines
732 B
Plaintext
38 lines
732 B
Plaintext
# Series of single-point calcs of 2,3,4 UO2 molecules
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# with LATTE in MDI stand-alone mode
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variable files index 2uo2 3uo2 4uo2
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mdi connect
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label LOOP
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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 ${files}.lmp
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neighbor 0.3 bin
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neigh_modify every 1 delay 0 check yes
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timestep 0.001
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fix 1 all mdi/qm virial yes elements 92 8 connect no
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thermo_style custom step temp pe etotal press
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thermo 1
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run 0
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write_dump all custom dump.series.mpi.${files} &
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id type x y z fx fy fz modify sort id
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clear
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next files
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jump SELF LOOP
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mdi exit
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