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HDMD2017

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应助: 0 (幼儿园)
金币: 6
帖子: 1
在线: 6.1小时
虫号: 7176241
注册: 2017-09-12
专业: 多相流热物理学

[求助] 各位大神，求助为什么原子总是丢失已有1人参与

最近在做一个很简单的模拟，但总是在计算过程中会丢失一两个原子，想求助大神帮忙看一下是什么问题
units             lj
boundary          p  p  f
atom_style       atomic
neighbor          0.3  bin
neigh_modify    every 1 delay 10 check  yes

lattice    fcc  2.609804 origin 0 0 0.181991 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1
region    box  block  -100 100 -5 5 0 150 units box

create_box 2  box

mass    1  1
mass    2  4.875

region    wall cylinder  y  0  -173.2050807  200  INF  INF units box

create_atoms 2  region wall

region    liquid  block -25 25 -5 5 26.7949193 76.7949193 units box

lattice fcc 0.78074 origin 0 0 0

create_atoms 1 region liquid


group wall    region wall

group liquid  type 1
group out    union liquid  wall
lattice    fcc  2.609804 origin 0 0 0.181991 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1

pair_style       lj/cut 3.5

pair_coeff 1 1 1  1
pair_coeff 2* 2* 50  0.736872
pair_coeff 1 2  0.009899  1.27469

delete_atoms    overlap 0.5 all all

min_style fire
minimize         1.0e-6 1.0e-8 10000 10000
write_restart min.equil

timestep       0.002 #0.002329474_5fs
velocity       liquid create 0.826736 102486 mom yes rot yes dist gaussian

velocity       wall  set 0.0 0.0 0.0 sum no units box

fix    NVT01  wall langevin  0.826736  0.826736 0.2 48279
fix    NVEPT wall nve
run    0

fix    NVT03  liquid temp/rescale  100 0.826736  0.826736 0.01 1.0
fix    NVE liquid  nve

fix    re1 liquid recenter INIT INIT NULL units box
fix    re liquid momentum 1000 linear 1 1 1

compute    Tliquid liquid temp                #/profile 1 0 0 z 40
compute    Twall wall temp

thermo_style    custom  step temp ke pe etotal  c_Twall  c_Tliquid
thermo          2000

dump    1 all custom 1000 dump.atom id type x y z vx vy vz fx fy fz
dump    2 out custom 1000 dump.atom.out id type x y z vx vy vz fx fy fz
dump    3 liquid custom 5000 dump.atom.liquid id type x y z vx vy vz fx fy fz
restart 1000000  restart.*

compute myKE all ke/atom
compute myPE all pe/atom
compute 1 liquid com
fix    com liquid ave/time 5000 1 5000 c_1[1] c_1[2] c_1[3] file com.out

compute cc1 liquid chunk/atom bin/1d z center 0.05 units reduced
compute cc2 all chunk/atom bin/2d  x center 0.2 z center 0.2 units lattice
compute cc3 liquid chunk/atom bin/1d z center 0.1 units lattice

fix       Tout  liquid  ave/chunk 100 5000 500000 cc1 density/mass  temp  file Tmp.dat    #bias Tliquid
fix       2profilexz  liquid ave/chunk 100 5000 500000 cc2  density/mass fx fy fz c_myKE c_myPE temp file 2Dprofilexz.dat
fix       Density01  liquid  ave/chunk 100 5000 500000 cc3 vx vy vz fx fy fz c_myKE c_myPE density/mass  file Density01.dat
###################.....EMD turn to the NEMD and  fix the teperature differece.....##################
run    1000000

每次总是跑了几万步就显示错误了，每次错误就是丢了一两个原子，求助各位大神啊

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