forked from lijiext/lammps
166 lines
6.3 KiB
Groff
166 lines
6.3 KiB
Groff
LAMMPS (27 Mar 2011)
|
|
# 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 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
|
|
|
|
timestep 0.001
|
|
run 100
|
|
Memory usage per processor = 6.77655 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
|
|
25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346
|
|
50 300 -8149.7654 0 -8096.1353 10637.302 19676.681
|
|
75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029
|
|
100 300 -8173.6884 0 -8120.0584 5954.839 19878.848
|
|
Loop time of 2.5416 on 1 procs for 100 steps with 1912 atoms
|
|
|
|
Pair time (%) = 2.50755 (98.6603)
|
|
Neigh time (%) = 0.0220699 (0.868349)
|
|
Comm time (%) = 0.00254846 (0.10027)
|
|
Outpt time (%) = 0.000214577 (0.00844259)
|
|
Other time (%) = 0.00921631 (0.362619)
|
|
|
|
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 100 dump.meam
|
|
thermo 100
|
|
thermo_modify temp new2d
|
|
WARNING: Temperature for thermo pressure is not for group all
|
|
|
|
reset_timestep 0
|
|
run 3000
|
|
Memory usage per processor = 6.95314 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554
|
|
100 292.0799 -8177.7235 0 -8142.9266 2567.6871 19863.778
|
|
200 306.71233 -8177.1504 0 -8140.6103 873.12617 20039.427
|
|
300 295.7806 -8172.9505 0 -8137.7127 -1054.1773 20083.875
|
|
400 309.18439 -8169.6374 0 -8132.8028 -1785.2352 20114.391
|
|
500 304.51122 -8163.9147 0 -8127.6369 -160.33189 20175.64
|
|
600 300 -8158.55 0 -8122.8096 1555.8342 20272.069
|
|
700 304.32794 -8149.4746 0 -8113.2185 3702.0205 20422.656
|
|
800 304.79621 -8138.8368 0 -8102.5249 3723.0289 20502.876
|
|
900 303.87706 -8128.16 0 -8091.9576 4388.821 20631.103
|
|
1000 300 -8113.4908 0 -8077.7503 6189.061 20747.117
|
|
1100 306.13486 -8097.1731 0 -8060.7018 8908.048 20871.68
|
|
1200 309.15673 -8081.8589 0 -8045.0276 10527.674 20988.916
|
|
1300 304.48416 -8064.5597 0 -8028.2851 10066.832 21118.364
|
|
1400 300 -8046.7607 0 -8011.0202 10976.597 21230.714
|
|
1500 300 -8041.3545 0 -8005.6141 11944.043 21366.268
|
|
1600 309.60362 -8035.2271 0 -7998.3426 11344.441 21522.036
|
|
1700 300 -8029.1688 0 -7993.4283 11303.125 21627.406
|
|
1800 300 -8034.2214 0 -7998.4809 9637.4925 21728.966
|
|
1900 307.8766 -8037.1068 0 -8000.428 6165.8684 21849.865
|
|
2000 307.93939 -8029.9415 0 -7993.2552 3171.4159 22004.863
|
|
2100 300 -8032.6008 0 -7996.8604 1295.9263 22098.991
|
|
2200 300 -8042.3739 0 -8006.6334 1615.3416 22223.554
|
|
2300 309.98225 -8040.4009 0 -8003.4713 3571.2277 22340.79
|
|
2400 295.53749 -8036.0363 0 -8000.8275 5496.7006 22470.237
|
|
2500 300 -8038.9034 0 -8003.163 6990.6617 22588.694
|
|
2600 300 -8039.3156 0 -8003.5751 8774.3909 22712.036
|
|
2700 300 -8041.8829 0 -8006.1425 8212.4486 22830.493
|
|
2800 300 -8041.7538 0 -8006.0133 7007.2322 22956.277
|
|
2900 308.45087 -8041.8224 0 -8005.0752 6596.7027 23078.397
|
|
3000 304.66557 -8039.5734 0 -8003.2772 3648.991 23201.739
|
|
Loop time of 80.2078 on 1 procs for 3000 steps with 1912 atoms
|
|
|
|
Pair time (%) = 78.7984 (98.2427)
|
|
Neigh time (%) = 0.961029 (1.19817)
|
|
Comm time (%) = 0.0793548 (0.0989364)
|
|
Outpt time (%) = 0.0915716 (0.114168)
|
|
Other time (%) = 0.277497 (0.345972)
|
|
|
|
Nlocal: 1912 ave 1912 max 1912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1658 ave 1658 max 1658 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 23414 ave 23414 max 23414 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 46828 ave 46828 max 46828 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 46828
|
|
Ave neighs/atom = 24.4916
|
|
Neighbor list builds = 225
|
|
Dangerous builds = 0
|