Homec4science
Diffusion lammps (lammm-master) Browse

lammps/examples/meam/log.meam.shear.10Sep10.linux.1
e9f7f4813a5dlammm-master

Last Change
Raw File

log.meam.shear.10Sep10.linux.1
View Options

LAMMPS (10 Sep 2010)
# 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
timestep 0.001
run 100
Memory usage per processor = 6.3218 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 2.52419 on 1 procs for 100 steps with 1912 atoms
Pair time (%) = 2.48999 (98.6451)
Neigh time (%) = 0.0220058 (0.871795)
Comm time (%) = 0.00261211 (0.103483)
Outpt time (%) = 0.000184536 (0.00731069)
Other time (%) = 0.00939822 (0.372326)
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
reset_timestep 0
run 3000
Memory usage per processor = 6.57132 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 79.671 on 1 procs for 3000 steps with 1912 atoms
Pair time (%) = 78.2645 (98.2346)
Neigh time (%) = 0.950322 (1.19281)
Comm time (%) = 0.0826571 (0.103748)
Outpt time (%) = 0.0908029 (0.113972)
Other time (%) = 0.282748 (0.354894)
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
c4science · Help