forked from lijiext/lammps
30 lines
698 B
Plaintext
30 lines
698 B
Plaintext
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log relax.log
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units metal
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atom_style atomic
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boundary p p p
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lattice diamond 4.511
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read_data rout
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pair_style sw
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pair_coeff * * /ascldap/users/xzhou/2010/GaN/files/GaN1.sw Ga N Ga N Ga N
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neighbor 0.3 bin
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neigh_modify delay 0
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variable xlen equal lx
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variable ylen equal ly
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variable zlen equal lz
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variable temper equal temp
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variable Etot equal etotal
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timestep 0.001
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fix temp all temp/rescale 1 {(Tmid+Tbnd)/2} {(Tmid+Tbnd)/2} 0.0 1.0
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fix int all nph xyz 0.0 0.0 0.1
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fix ave all ave/time 1 {NPTave} {2*NPTave} v_xlen v_ylen v_zlen v_temper v_Etot file avelen
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run {2*NPTave}
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