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大佬们,帮我看看吧!我想每1000步删除聚合物反应力场里产生的原子,或者气体分子。
这是错误提示:
ERROR: Could not find delete_atoms group ID 8 (src/delete_atoms.cpp:219)
Last command: delete_atoms group 8
这是我的in函数删除命令:
# 继续模拟设置
fix 5 all temp/berendsen 300.0 2800.0 1
timestep 0.01
variable delete_step equal 1000
variable current_step equal 1000
label LOOP
run ${delete_step}
delete_atoms group 8
variable current_step equal ${current_step}+${delete_step}
next ${delete_step} loop LABEL
unloop LABEL
run 100000
#
fix 6 all temp/berendsen 2800.0 2800.0 1
timestep 0.1
label LOOP2
run 1 # 每一步运行一步模拟
delete_atoms group 8
next ${delete_step} loop LABEL2
unloop LABEL2
run 100000
#
fix 7 all temp/berendsen 2800.0 300.0 1
timestep 0.1
label LOOP3
run 1 # 每一步运行一步模拟
delete_atoms group 8
next ${delete_step} loop LABEL3
unloop LABEL3
run 50000
这是我的聚合物模型data。
# LAMMPS data file written by OVITO Basic 3.3.5
1230 atoms
9 atom types
-0.629325101 28.188974899 xlo xhi
-0.5743936 28.2439064 ylo yhi
-0.846479539 27.971820461 zlo zhi
Masses
1 12.01115 # C
2 15.9994 # O
3 12.01115 # C
4 12.01115 # C
5 14.01 # N
6 14.0067 # N
7 15.9994 # O
8 1.00797 # H
9 1.008 # H
Atoms # charge
1 1 0.0827 23.206294541 8.576251909 0.643818379 0 0 0
2 1 -0.1268 24.167623814 9.472887129 0.138017448 0 0 0
3 1 -0.1268 24.109686162 10.845440648 0.369600502 0 0 0
4 1 0.0265 23.087995082 11.399472858 1.14664856 0 0 0
5 1 -0.1268 22.148235437 10.51828206 1.689335535 0 0 0
6 1 -0.1268 22.199031326 9.148418363 1.444858522 0 0 0
7 2 -0.053 22.932884012 12.755964842 1.37505704 0 0 0
8 1 0.0265 23.94475633 13.602312712 0.9684336 0 0 0................
大佬们,帮我分析分析吧,球球了。
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