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[求助]
求助lammps定义group出现错误Illegal group command 已有1人参与
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定义group的程序码： variable temp1 equal 298.15 variable temp2 equal 358.15 variable r index 3 units real atom_style full boundary p p p pair_style lj/cut/coul/long 10 12 bond_style harmonic angle_style harmonic dihedral_style harmonic improper_style cvff read_data water-.data kspace_style pppm 1.0e-6 neighbor 2.0 bin neigh_modify delay 5 velocity all create ${temp1} 123456 timestep 1 write_dump all atom dump.setup_Water_$rnm_${temp2}K.lammpstrj group O type 1 group H type 2 group water union O H fix 1 water nvt temp ${temp1} ${temp1} 100 drag 0.2 thermo 1000 restart 5000000 restartWater_$rnm_${temp2}K.* dump 1 all atom 10000 dump_Water_$rnm_equil_${temp2}K.lammpstrj run 100000 unfix 1 undump 1 fix 1 water npt temp ${temp2} ${temp2} 100 x 1.0 1.0 0.2 y 1.0 1.0 0.2 z 1.0 1.0 0.2 drag 0.2 dump 1 all atom 100000 dump_Water_$rnm_${temp2}K.lammpstrj #1000000 variable step1 equal 100000 variable step2 equal 1000000 variable current equal "step" variable step3 equal 10000 compute neighbor O coord/atom 5.1 1 compute neighborH H coord/atom 5.1 2 variable vapor atom " c_neighbor < 4 && c_neighborH == 0" group vapor dynamic all var vapor every ${step1} variable liquid atom " c_neighbor >= 4 && c_neighborH == 0" group liquid dynamic all var liquid every ${step1} 恳请各位老师帮助！ |
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