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zcjyzst木虫 (正式写手)
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[求助]
lammps初学求助
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学习《Computational Materials Science》第 3.6 Yield mechanism of an Au nanowire的例子时怎么出现：ERROR: Expected floating point parameter in input script or data file (../fix_nh.cpp:157)，该怎么修改呢？ in文件如下： # Deformation of Au nanowire # # Structure generation # units metal atom_style atomic boundary m m p # define lattice with lattice parameter, origin, orientation in z, x, and y axis lattice fcc 4.07 origin 0 0 0 orient z 1 1 0 orient x 0 0 -1 orient y -1 1 0 region box block 0 10 0 5 0 40 units lattice side in create_box 1 box create_atoms 1 box region 1 prism 5.1 10.0 0 5 -1 1000 10 0 0 region 2 prism -1.0 4.9 0 5 -1 1000 -10 0 0 region 3 prism 14.9 20.0 0 5 -1 1000 -10 0 0 region 4 prism -20.0 -4.5 0 5 -1 1000 10 0 0 group del1 region 1 group del2 region 2 group del3 region 3 group del4 region 4 delete_atoms group del1 #trimming cormer to make a rhombic wire delete_atoms group del2 delete_atoms group del3 delete_atoms group del4 # Interatomic potential # pair_style eam pair_coeff Au_u3.eam neighbor 1.5 bin neigh_modify every 1 delay 1 # Thermal equilibration at 300 K # velocity all create 300 87654321 dist gaussian velocity all zero linear velocity all zero angular thermo 200 thermo_style custom step atoms temp pe lx ly lz pzz press thermo_modify lost warn norm yes flush yes timestep 0.005 # ps dump 1 all custom 20000 pos.dump id type x y z fix 1 all npt temp 300.0 300.0 10.0 aniso NULL NULL NULL NULL 0.0 0.0 10.0 drag 1.0 run 20000 #Tensile loading # unfix 1 undump 1 reset_timestep 0 compute MyTemp all temp compute MyPe all pe compute peratom all stress/atom # taking averages of T and potential energy between step 100 ~ 200 fix ThermoAve all ave/time 1 100 200 c_MyTemp c_MyPe thermo 200 # saving a log.lammps file with timestep, atoms, T, potential energy, zbox, volume, P in z-aixs # thermo_style custom step atoms f_ThermoAve[1] f_ThermoAve[2] lz vol pzz thermo_modify lost warn norm yes flush yes fix 1 all nvt 300.0 300.0 10.0 fix 2 all deform 200 z erate 0.0001 # equal to strain rate of 0.0001/ps # dump 2 all cfg 20000 pos.*.cfg id type xs ys zs # for display with Atomeye dump 2 all xyz 50000 Au_*.xyz # for display with MDL # dump_modify 2 element Au # for display with Atomeye run 500000 |
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