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56 lines
1.5 KiB
Plaintext
56 lines
1.5 KiB
Plaintext
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# Uniaxial Load Experiment
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read_data _INPUT_FILE
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units metal
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atom_style atomic
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dimension 3
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boundary p p p
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pair_style _PAIR_STYLE_ARGS
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pair_coeff * * _POTENTIAL_PATH
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# System stress value per LAMMPS
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compute stress all pressure NULL
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# System stress computation per Roma
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compute stress_roma all stress/atom
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compute p_roma all reduce sum c_stress_roma[1] c_stress_roma[2] c_stress_roma[3]
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variable p2_roma equal (c_p_roma[1]+c_p_roma[2]+c_p_roma[3])/(3*vol)
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# Stress per atom
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compute press_vol all stress/atom NULL
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# System strain from volume (box volume?)
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variable vol_inst equal vol
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variable vol_init equal ${vol_inst}
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variable strain_vol equal "${vol_inst}/${vol_init}-1"
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# System strain components -- how to determine length of material rather than length of box
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variable len_inst_x equal lx
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variable len_inst_y equal ly
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variable len_inst_z equal lz
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variable len_init_x equal ${len_inst_x}
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variable len_init_y equal ${len_inst_y}
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variable len_init_z equal ${len_inst_z}
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# Strain per atom
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# Based on bond lengths?
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velocity all create 0. 584637
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timestep 0.0002
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thermo 1
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thermo_style custom step press c_stress c_stress_roma c_strain_vol
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# c_epsilon
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thermo_modify format float %.10f
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dump DUMP all custom 20000 _DUMP_FILE id x y z c_press_vol[1] c_press_vol[2] c_press_vol[3]
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dump_modify DUMP sort id
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min_style cg
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minimize 1.0e-12 1.0e-6 10000 600000
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fix strain_box all deform 1 x delta -0.1 0.1 remap x
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