units           metal
boundary        p p p
atom_style      atomic
timestep        0.001
neighbor        2.0 bin
neigh_modify	delay 10 every 10 check yes

read_data	FeCrAlCTi.data
  orthogonal box = (-43.43 -43.43 -43.43) to (43.43 43.43 43.43)
  4 by 4 by 7 MPI processor grid
  reading atoms ...
  54000 atoms
  reading velocities ...
  54000 velocities
  read_data CPU = 0.139047 secs

#------- 模拟环境中原子的信息
mass 1 55.845           #Fe原子
mass 2 51.996           #Cr原子
mass 3 26.981           #Al原子
mass 4 12            #C原子
mass 5 47.867           #Ti原子

# #-------力场/势函数设置-------
pair_style  hybrid  eam/fs  meam  lj/cut 10.0
pair_coeff  * * eam/fs   FeCrAl.eam.fs  Fe Cr Al  NULL NULL     # 势函数名称  原子名称      *为通配符
pair_coeff  * * meam  library.meam Ti C  TiC.meam NULL NULL NULL C Ti
Reading potential file library.meam with DATE: 2015-02-12
pair_coeff 1 4 lj/cut 0.0356 2.8092 #Fe-C
pair_coeff 1 5 lj/cut 0.1177 2.1318 #Fe-Ti
pair_coeff 2 5 lj/cut 0.1149 2.1387 #Cr-Ti
pair_coeff 2 4 lj/cut 0.0347 2.8182 #Cr-C
pair_coeff 3 4 lj/cut 0.0307 2.9846 #Al-C
pair_coeff 3 5 lj/cut 0.1016 2.2649 #Ti-Al

group		Fe type 1
34031 atoms in group Fe
group		C type 4
1000 atoms in group C
group		Ti type 5
1000 atoms in group Ti


compute 	pe all pe/atom
compute 	ke all ke/atom

thermo 		10000
thermo_style 	custom step temp etotal pe ke lx ly lz press pxx pyy pzz nbuild

write_data FeCrAlTiN.xyz # 导出文件的名称
Neighbor list info ...
  update every 10 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 15 15 15
  6 neighbor lists, perpetual/occasional/extra = 6 0 0
  (1) pair eam/fs, perpetual, skip from (5)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (2) pair meam, perpetual, skip from (6)
      attributes: full, newton on
      pair build: skip
      stencil: none
      bin: none
  (3) pair meam, perpetual, half/full from (2)
      attributes: half, newton on
      pair build: halffull/newton/skip
      stencil: none
      bin: none
  (4) pair lj/cut, perpetual, skip from (5)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (5) neighbor class addition, perpetual, half/full from (6)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
  (6) neighbor class addition, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard

compute		1 C msd com yes
variable 	msdx1 equal c_1[1]
variable 	msdy1 equal c_1[2]
variable 	msdz1 equal c_1[3]
variable 	msd1 equal  c_1[4]
variable 	istep equal step
fix		1 all print 500 "${istep} ${msdx1} ${msdy1} ${msdz1} ${msd1}" screen no file Cmsd.dat

compute		2 Ti msd com yes
variable 	msdx2 equal c_2[1]
variable 	msdy2 equal c_2[2]
variable 	msdz2 equal c_2[3]
variable 	msd2 equal  c_2[4]
variable 	istep equal step
fix		2 all print 500 "${istep} ${msdx2} ${msdy2} ${msdz2} ${msd2}" screen no file Timsd.dat


velocity 	all create 300 686316
dump		2 all custom 500 FeCrAlshengwen.xyz id type element mass x y z fx fy fz vx vy vz c_pe c_ke
fix 		3 all npt temp 300.0 1873.0 0.1 iso 0 0 1
dump_modify 	2 element Fe Cr Al C Ti
run		100000
Neighbor list info ...
  update every 10 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 15 15 15
  6 neighbor lists, perpetual/occasional/extra = 6 0 0
  (1) pair eam/fs, perpetual, skip from (5)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (2) pair meam, perpetual, skip from (6)
      attributes: full, newton on
      pair build: skip
      stencil: none
      bin: none
  (3) pair meam, perpetual, half/full from (2)
      attributes: half, newton on
      pair build: halffull/newton/skip
      stencil: none
      bin: none
  (4) pair lj/cut, perpetual, skip from (5)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (5) neighbor class addition, perpetual, half/full from (6)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
  (6) neighbor class addition, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 16.03 | 16.26 Mbytes
Step Temp TotEng PotEng KinEng Lx Ly Lz Press Pxx Pyy Pzz Nbuild 
       0          300   -234772.97   -236866.95    2093.9756    86.860044    86.860044    86.860044    272.38373    475.30814    560.15416    -218.3111        0 
ERROR: Non-numeric pressure - simulation unstable (../fix_nh.cpp:1043)
Last command: run		100000