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mingbaiw

金虫 (正式写手)

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注册: 2016-02-15
专业: 金属功能材料

[求助] lammps软件无法dump出cfg/custom文件已有1人参与

in文件如下：

# FeNi

units          metal
boundary       p p p
atom_style    atomic

#variable i loop 5
#variable       x equal 300#

read_data FeNi.lammps

pair_style eam/alloy
pair_coeff * * FeCuNi.eam.alloy Fe Ni

timestep 0.002
thermo 100
neighbor       2.0 bin
neigh_modify every 1 delay 0 check yes

compute       3 all pe/atom
compute       4 all ke/atom
compute       5 all coord/atom 3.0

velocity       all create 2.5 17287 dist gaussian

variable       N equal step
variable       Ep equal pe
variable       Etotal equal etotal
variable       T equal temp
#variable       Press equal press
#variable       V equal vol
variable       K equal ke

#velocity       all create 2.5 825577 dist gaussian
#timestep 0.002

thermo_style custom step temp etotal ke pe

#dump          1  all xyz 1000 dump.xyz
#dump          2  all custom 1000 dump.lammpstrj id type x y z c_3 c_4

#thermo 1000

#compute       3 all pe/atom
#compute       4 all ke/atom
#compute       5 all coord/atom 3.0
#dump          1 all custom 200 dump_*.lammpstrj id  type xs ys zs c_3 c_4 c_5
#dump          1 all cfg 100 a*.cfg mass type xs ys zs
#run             2000

dump          1 all cfg 100 layer*.cfg mass type xs ys zs
run             2000

#fix 1 all nvt temp 2.5 2.5 0.2
#run 4000
#unfix 1

#fix          2 all npt temp 2.5 300 0.2 iso 0 0 10
#run          4000
#unfix 2

#fix          extra all print 200 "${N} ${T} ${Etotal} ${Ep} ${K} " append data

#fix 3 all nvt temp 300 300 0.2
#run 2000

#unfix 3
#unfix extra

clear
#next i
#jump in.heating

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