forked from lijiext/lammps
170 lines
6.5 KiB
Groff
170 lines
6.5 KiB
Groff
LAMMPS (18 Feb 2013)
|
|
# 3d metal shear simulation
|
|
|
|
units metal
|
|
boundary s s p
|
|
|
|
atom_style atomic
|
|
lattice fcc 3.52
|
|
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
|
region box block 0 16.0 0 10.0 0 2.828427
|
|
create_box 3 box
|
|
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
|
1 by 1 by 1 MPI processor grid
|
|
|
|
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
|
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
|
create_atoms 1 box
|
|
Created 1912 atoms
|
|
|
|
pair_style meam
|
|
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 5
|
|
|
|
region lower block INF INF INF 0.9 INF INF
|
|
region upper block INF INF 6.1 INF INF INF
|
|
group lower region lower
|
|
264 atoms in group lower
|
|
group upper region upper
|
|
264 atoms in group upper
|
|
group boundary union lower upper
|
|
528 atoms in group boundary
|
|
group mobile subtract all boundary
|
|
1384 atoms in group mobile
|
|
|
|
set group lower type 2
|
|
264 settings made for type
|
|
set group upper type 3
|
|
264 settings made for type
|
|
|
|
# void
|
|
|
|
#region void cylinder z 8 5 2.5 INF INF
|
|
#delete_atoms region void
|
|
|
|
# temp controllers
|
|
|
|
compute new3d mobile temp
|
|
compute new2d mobile temp/partial 0 1 1
|
|
|
|
# equilibrate
|
|
|
|
velocity mobile create 300.0 5812775 temp new3d
|
|
fix 1 all nve
|
|
fix 2 boundary setforce 0.0 0.0 0.0
|
|
|
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
|
fix_modify 3 temp new3d
|
|
|
|
thermo 25
|
|
thermo_modify temp new3d
|
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
|
|
|
timestep 0.001
|
|
run 100
|
|
Memory usage per processor = 6.78767 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
|
|
25 222.78953 -8188.1215 0 -8148.2941 9095.9008 19547.02
|
|
50 300 -8149.7654 0 -8096.1353 10633.141 19684.382
|
|
75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745
|
|
100 300 -8173.6884 0 -8120.0584 5952.521 19886.589
|
|
Loop time of 1.5859 on 1 procs for 100 steps with 1912 atoms
|
|
|
|
Pair time (%) = 1.56483 (98.6714)
|
|
Neigh time (%) = 0.0144849 (0.913355)
|
|
Comm time (%) = 0.00155544 (0.0980796)
|
|
Outpt time (%) = 6.19888e-05 (0.00390875)
|
|
Other time (%) = 0.0049684 (0.313286)
|
|
|
|
Nlocal: 1912 ave 1912 max 1912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1672 ave 1672 max 1672 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 23806 ave 23806 max 23806 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 47612 ave 47612 max 47612 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 47612
|
|
Ave neighs/atom = 24.9017
|
|
Neighbor list builds = 5
|
|
Dangerous builds = 0
|
|
|
|
# shear
|
|
|
|
velocity upper set 1.0 0 0
|
|
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
|
|
|
unfix 3
|
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
|
fix_modify 3 temp new2d
|
|
|
|
#dump 1 all atom 500 dump.meam.shear
|
|
|
|
#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
|
|
#dump_modify 1 pad 4
|
|
|
|
thermo 100
|
|
thermo_modify temp new2d
|
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
|
|
|
reset_timestep 0
|
|
run 3000
|
|
Memory usage per processor = 6.96425 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 300.50853 -8173.6884 0 -8137.8874 4992.9811 19894.297
|
|
100 292.0799 -8177.7235 0 -8142.9266 2566.6872 19871.516
|
|
200 306.71233 -8177.1504 0 -8140.6103 872.78764 20047.2
|
|
300 295.7806 -8172.9505 0 -8137.7127 -1053.769 20091.657
|
|
400 309.18439 -8169.6374 0 -8132.8028 -1784.5443 20122.178
|
|
500 304.51122 -8163.9147 0 -8127.6369 -160.26993 20183.44
|
|
600 300 -8158.55 0 -8122.8096 1555.2344 20279.887
|
|
700 304.32794 -8149.4746 0 -8113.2185 3700.5984 20430.504
|
|
800 304.79621 -8138.8368 0 -8102.5249 3721.6015 20510.74
|
|
900 303.87706 -8128.16 0 -8091.9576 4387.1435 20638.992
|
|
1000 300 -8113.4908 0 -8077.7503 6186.7017 20755.029
|
|
1100 306.13485 -8097.1731 0 -8060.7018 8904.6623 20879.616
|
|
1200 309.15674 -8081.8589 0 -8045.0276 10523.683 20996.875
|
|
1300 304.48415 -8064.5597 0 -8028.2851 10063.026 21126.348
|
|
1400 300 -8046.7606 0 -8011.0202 10972.46 21238.721
|
|
1500 300 -8041.3545 0 -8005.614 11939.553 21374.301
|
|
1600 309.60382 -8035.2271 0 -7998.3425 11340.231 21530.1
|
|
1700 300 -8029.1688 0 -7993.4284 11298.984 21635.492
|
|
1800 300 -8034.2178 0 -7998.4773 9635.8998 21737.07
|
|
1900 299.69156 -8037.3123 0 -8001.6086 6094.2811 21857.993
|
|
2000 308.23519 -8030.0074 0 -7993.2859 3176.5086 21983.182
|
|
2100 300 -8031.5977 0 -7995.8573 1352.4566 22112.054
|
|
2200 300 -8039.3918 0 -8003.6514 2078.9229 22231.755
|
|
2300 305.77226 -8038.7518 0 -8002.3237 3408.6101 22345.35
|
|
2400 300 -8034.7719 0 -7999.0314 5324.2456 22468.716
|
|
2500 300 -8034.9187 0 -7999.1782 7770.9385 22588.417
|
|
2600 300 -8034.3037 0 -7998.5633 10402.367 22709.34
|
|
2700 304.22676 -8032.9652 0 -7996.7213 11603.947 22840.035
|
|
2800 306.55646 -8032.2292 0 -7995.7077 10585.627 22959.736
|
|
2900 304.12756 -8031.7372 0 -7995.505 7574.3331 23087.988
|
|
3000 301.87833 -8033.9958 0 -7998.0316 4111.4578 23197.918
|
|
Loop time of 50.5684 on 1 procs for 3000 steps with 1912 atoms
|
|
|
|
Pair time (%) = 49.7489 (98.3795)
|
|
Neigh time (%) = 0.619643 (1.22536)
|
|
Comm time (%) = 0.0495932 (0.0980715)
|
|
Outpt time (%) = 0.000526667 (0.00104149)
|
|
Other time (%) = 0.149708 (0.29605)
|
|
|
|
Nlocal: 1912 ave 1912 max 1912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1657 ave 1657 max 1657 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 23337 ave 23337 max 23337 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 46674 ave 46674 max 46674 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 46674
|
|
Ave neighs/atom = 24.4111
|
|
Neighbor list builds = 219
|
|
Dangerous builds = 0
|