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[求助]
冲击模拟求助
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lammps小白想做一个Al单晶的冲击，没有其他的要求只是用作练习，有一个冲击的模板如下，我想问一下除了改结构和势函数外，其他还需要改哪些方面，或者说不需要改什么就可以算了 # LAMMPS code used for producing a shock wave in [001]Ca # copy from Jarmakani, Hussam N. disseration # Quasi-isentropic and shock compression of FCC and BCC metals units metal boundary p p p atom_style atomic #lattice custom 4.50330239325 a1 1.2247448713913261468 0.0 0.0 a2 0.0 0.7071067811865475244 0.0 a3 0.0 0.0 1.1511698397714522610 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.33333333333333333333333333 0.0 0.5 basis 0.83333333333333333333333333 0.5 0.5 lattice bcc 3.0227 #lattice bcc $a orient x 1 0 0 orient y 0 1 -1 orient z 0 1 1 region box block 0 50 0 50 0 500 create_box 1 box create_atoms 1 box pair_style maeam pair_coeff * * V.maeam bcc #pair_style meam #pair_coeff * * AlMg.library.meam Al Mg AlMg.meam Mg neighbor 2.0 bin neigh_modify once no check yes every 1 delay 0 min_style cg min_modify dmax 0.001 line quadratic minimize 1.0e-15 1.0e-20 500000 1000000 #delete_atoms porosity box 0.01 482793 #temperature controllers #compute new3d all temp velocity all create 10 5812775 rot yes dist gaussian fix 1 all npt temp 1.0 1.0 1.0 iso 0.0 0.0 1.0 #shock HNJ thermo 5000 thermo_style custom step temp pe ke press vol lx ly lz pxx pyy pzz #thermo_modify temp new3d norm yes timestep 0.001 run 5000 write_restart restart.npt.* # compute definition reset_timestep 0 unfix 1 region piston block INF INF INF INF INF 5.2 region bulk block INF INF INF INF 5.2 INF group piston region piston group bulk region bulk fix 2 all nve #write_restart restart.nve.* change_box all boundary p p s remap compute ke_atom bulk ke/atom compute mypotential all pe compute localpe bulk pe/atom compute ackland bulk ackland/atom compute csp bulk centro/atom 12 compute stress bulk stress/atom fix 4 bulk ave/spatial 1 1 2000 z lower 1.0 c_stress[1] c_stress[2] vz c_stress[3] file profile.dat units lattice #fix 5 bulk ave/spatial 1 1 1000 x lower 1.0 z lower 3.0 vz c_stress[1] c_stress[2] c_stress[3] file bin.dat units lattice compute myTemp all temp/profile 1 1 1 z 100 out bin # Shock velocity piston set 0 0 18.0 units box fix 6 piston setforce 0.0 0.0 0.0 shell mkdir confg dump 1 bulk custom 2000 confg/snap.*.atom.gz id type xs ys zs vx vy vz c_localpe c_ackland c_csp c_stress[1] c_stress[2] c_stress[3] dump_modify 1 first yes pad 6 element V #thermo 100 #thermo_style custom step temp pe ke press vol lx ly lz pxx pyy pzz #thermo_modify temp new3d norm yes run 30000 @oxox6085 发自小木虫Android客户端 |
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