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dd5818

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注册: 2009-05-19
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专业: 热力学

[求助] 关于用Lammps模拟Cu熔点的例子问题

输入文件:

# bulk Cu lattice

variable       x index 1
variable       y index 1
variable       z index 1

variable       xx equal 20*$x
variable       yy equal 20*$y
variable       zz equal 20*$z

units          metal
atom_style    atomic

lattice       fcc 3.615
region       box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box    1 box
create_atoms 1 box

pair_style    eam
pair_coeff    1 1 Cu_u3.eam

velocity       all create 1600.0 376847 loop geom

neighbor       1.0 bin
neigh_modify every 1 delay 5 check yes

fix          1 all nve

timestep       0.005
thermo       50

dump          1 all atom 10 dump.eam

run          1000
输出结果:

LAMMPS (16 Dec 2011)
Lattice spacing in x,y,z = 3.615 3.615 3.615
Created orthogonal box = (0 0 0) to (72.3 72.3 72.3)
  1 by 1 by 2 MPI processor grid
Created 32000 atoms
Setting up run ...
Memory usage per processor = 7.75649 Mbytes
Step Temp E_pair E_mol TotEng Press
   0       1600    -113280          0 -106662.09 18703.573
   50 781.69049 -109873.35          0 -106640.13 52273.088
   100    801.832 -109957.3          0 -106640.77 51322.821
   150 794.67685 -109927.54          0 -106640.6    51669.28
   200 795.75217 -109932.05          0 -106640.66 51628.945
   250 797.58407 -109939.57          0 -106640.61 51564.207
   300 793.23426 -109921.5          0 -106640.53 51741.321
   350 799.19313 -109946.3          0 -106640.68 51461.975
   400 797.16375 -109937.82          0 -106640.6 51585.836
   450 794.86113 -109928.1          0 -106640.4 51651.514
   500 796.77976 -109936.18          0 -106640.54 51565.369
   550 796.68581 -109935.87          0 -106640.62 51581.061
   600 799.54571 -109947.76          0 -106640.68 51434.487
   650 800.84902 -109953.13          0 -106640.66 51407.739
   700 791.74048 -109915.12          0 -106640.33 51729.628
   750 801.43616 -109955.62          0 -106640.72 51340.419
   800 797.91463 -109940.73          0 -106640.4 51527.856
   850 803.71916 -109964.98          0 -106640.64 51321.697
   900 805.40487 -109972.01          0 -106640.7 51275.268
   950 799.22869 -109946.21          0 -106640.44 51489.219
1000 796.34045 -109934.01          0 -106640.19 51606.217
Loop time of 103.349 on 2 procs for 1000 steps with 32000 atoms

Pair  time (%) = 75.6815 (73.2291)
Neigh time (%) = 7.94726 (7.68973)
Comm  time (%) = 8.33589 (8.06577)
Outpt time (%) = 7.90816 (7.6519)
Other time (%) = 3.4762 (3.36355)

Nlocal: 16000 ave 16044 max 15956 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 13820.5 ave 13865 max 13776 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 604056 ave 605895 max 602218 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 1208113
Ave neighs/atom = 37.7535
Neighbor list builds = 140
Dangerous builds = 1
问题：
1) 1000步后体系是否达到平衡?
2) 能否说模拟结果给出的Cu的熔点为800K左右?
3) 这个例子是否可以模拟Cu的熔点?

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