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49 lines
1.1 KiB
Plaintext
49 lines
1.1 KiB
Plaintext
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units metal
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atom_style atomic
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boundary m m m
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read_data pres_multi.input
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neighbor 0.5 bin
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neigh_modify delay 1
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pair_style sedrebo 0.0 0 0
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pair_coeff * * ../../potentials/ch.sedrebo C
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compute atomicEpair all pe/atom pair
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#group boundaryatoms id <> 1 48
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#group central id 109
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#fix edge boundaryatoms setforce 0.0 0.0 0.0
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#fix center central setforce 0.0 0.0 0.0
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#fix relax all setforce NULL NULL 0.0
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velocity all create 0. 761341
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compute sigma all stress/atom
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compute p all reduce sum c_sigma[1] c_sigma[2] c_sigma[3]
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variable p2 equal (c_p[1]+c_p[2]+c_p[3])/(3*vol)
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timestep 0.0002
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thermo 1
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thermo_style custom step temp pe etotal ke epair press v_p2
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thermo_modify format float %.10f
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dump RDUMP all custom 20000 output/pres_multi_relaxed.xyz id element x y z fx fy fz
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dump_modify RDUMP sort id
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#fix 1 all langevin 300 300 0.1 254305
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minimize 1.0e-12 1.0e-6 10000 600000
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min_style cg
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#fix 2 all nve
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#run 1000
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