ebce76c7f0
- tables are now dimensioned by nelements instead of ntypes - tables are only created if used - correctly identify max size of table - add test for illegal cutoff for tabulation - allocated memory for tables is accounted for - add example input using 16-bit tables
30 lines
490 B
Plaintext
30 lines
490 B
Plaintext
# test Vashishta potential for quartz
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units metal
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boundary p p p
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atom_style atomic
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read_data data.quartz
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replicate 4 4 4
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velocity all create 2000.0 277387 mom yes
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displace_atoms all move 0.05 0.9 0.4 units box
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pair_style vashishta
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pair_coeff * * SiO.1990.vashishta Si O
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pair_modify table 16
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neighbor 0.3 bin
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neigh_modify delay 10
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fix 1 all nve
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thermo 10
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timestep 0.001
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#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
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#dump_modify 1 element Si O
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run 100
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