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to LAMMPS2forum
我想计算金属和石墨的剪切。in文件是
units metal
dimension 3
atom_style atomic
boundary s s s
neighbor 0.3 bin
neigh_modify delay 5
read_data fuhe.lammps05
pair_style hybrid airebo 2.1 1 0 eam lj/cut 2.5
pair_coeff * * airebo CH.airebo C C C NULL NULL NULL NULL
pair_coeff 4*7 4*7 eam Cu_u3.eam
pair_coeff 1*3 4*7 lj/cut 0.05 2.3 3.75
group shangc type 1
group xiacu type 7
group boundary union shangc xiacu
fix 1 all nvt 0.01 0.01 100
timestep 0.005
dump 1 all atom 10 dump.cunic
run 10000
thermo_style custom step ke pe etotal
thermo 1000
label forloop
variable i loop 200
velocity all create 0.01 4928459 dist gaussian units box
velocity boundary set 0.0 0.0 0.0 units box
fix 2 boundary setforce 0.0 0.0 0.0
displace_atoms shangc move 0.05 0 0 units box
displace_atoms xiacu move -0.05 0 0 units box
timestep 0.005
run 1000
next i
jump in.cuc forloop
但是运行nvt这10000步是没问题的
可是到11000也可以运行 但是再循环就出现
Setting up run ...
Memory usage per processor = 14.4247 Mbytes
Segmentation fault