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[求助]
各位大神，求助为什么原子总是丢失 已有1人参与
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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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