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Alchemy4eM

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 7
帖子: 2
在线: 4小时
虫号: 4574402
注册: 2016-04-09

[求助] 求助lammps定义group出现错误Illegal group command 已有1人参与

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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