是用Materials Studio 6.0建模导出data文件然后读取,看到有人说是data文件的问题,换了好几个还是一样的结果,导师给我一个现成的data文件还是一样的错误,ERROR: Lost atoms: original 2663 current 2509 (../thermo.cpp:401)
我觉得是in文件出错,in文件编的很简单,各位大神看看需要怎么改?
units metal
boundary p p p
atom_style full
variable x equal 2.5
read_data data.emd
timestep 0.01
thermo 1000
pair_style tersoff
pair_coeff * * SiO.tersoff Si O
neighbor 0.5 bin
neigh_modify every 5 delay 0 check yes
#velocity all create $x 825577 dist gaussian
fix 1 all nvt temp $x 2000 1.0
dump 1 all atom 50000 dump.*.lammpstrj
run 1200000
#unfix 1
#fix 1 all npt temp $x 2000 4.00 iso 0 0 1000
#compute 3 all pe/atom
#compute 4 all ke/atom
#run 1200000