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lammps/examples/meam/log.meam.shear.5Oct07.linux.4
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LAMMPS (5 Oct 2007)
# 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)
2 by 2 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 = 5.02779 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346
50 300 -8152.0635 0 -8098.4335 10060.658 19678.279
75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8
100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128
Loop time of 0.755337 on 4 procs for 100 steps with 1912 atoms
Pair time (%) = 0.703025 (93.0744)
Neigh time (%) = 0.00559384 (0.740575)
Comm time (%) = 0.0348308 (4.6113)
Outpt time (%) = 0.00178802 (0.236718)
Other time (%) = 0.0100993 (1.33706)
Nlocal: 478 ave 486 max 469 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost: 809 ave 818 max 801 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs: 5932.75 ave 6076 max 5807 min
Histogram: 2 0 0 0 0 0 0 0 1 1
FullNghs: 11865.5 ave 12111 max 11653 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 47462
Ave neighs/atom = 24.8232
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 = 5.07348 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244
100 304.48468 -8173.0606 0 -8136.7859 425.54216 19949.638
200 292.7057 -8176.0355 0 -8141.1641 -420.37567 19967.921
300 300 -8174.2457 0 -8138.5052 -2225.0957 20035.454
400 301.8783 -8169.8228 0 -8133.8586 -954.54062 20072.806
500 297.3529 -8163.9704 0 -8128.5453 -636.90863 20224.627
600 300.21575 -8158.4937 0 -8122.7275 426.04354 20300.212
700 294.62668 -8149.3419 0 -8114.2416 2914.3315 20397.69
800 297.68293 -8140.221 0 -8104.7566 4382.9813 20500.434
900 307.34872 -8129.6288 0 -8093.0129 6273.2975 20626.218
1000 299.54856 -8114.9745 0 -8079.2878 9036.1509 20758.108
1100 298.61047 -8098.7531 0 -8063.1782 10485.79 20872.901
1200 293.03092 -8082.1069 0 -8047.1967 11405.523 21004.792
1300 307.76804 -8065.4274 0 -8028.7615 11979.925 21120.806
1400 300 -8051.592 0 -8015.8516 12466.401 21238.042
1500 308.53325 -8037.7116 0 -8000.9546 15186.116 21363.826
1600 300 -8031.8572 0 -7996.1168 16229.517 21487.167
1700 300 -8022.9422 0 -7987.2018 18187.816 21605.624
1800 300 -8009.2383 0 -7973.4979 18721.492 21735.072
1900 300.25537 -7997.9537 0 -7962.1828 18854.857 21848.644
2000 300 -7987.6026 0 -7951.8622 18713.498 21976.871
2100 300 -7996.2028 0 -7960.4624 16426.801 22100.212
2200 306.21818 -8006.9292 0 -7970.448 13195.382 22211.342
2300 300 -8010.9873 0 -7975.2468 11233.26 22342.011
2400 300 -8015.0713 0 -7979.3308 12014.401 22456.804
2500 300 -8015.6198 0 -7979.8793 11824.876 22578.925
2600 305.67337 -8008.4547 0 -7972.0384 11729.677 22705.93
2700 304.98465 -8007.1197 0 -7970.7855 9757.3741 22832.935
2800 300 -8008.3745 0 -7972.6341 8658.7198 22953.834
2900 300 -8007.6958 0 -7971.9554 7167.5651 23068.628
3000 300 -8007.8744 0 -7972.134 6613.2779 23202.96
Loop time of 23.9117 on 4 procs for 3000 steps with 1912 atoms
Pair time (%) = 22.2418 (93.0166)
Neigh time (%) = 0.245386 (1.02622)
Comm time (%) = 1.04191 (4.35734)
Outpt time (%) = 0.107482 (0.449495)
Other time (%) = 0.275065 (1.15034)
Nlocal: 478 ave 517 max 446 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 784.5 ave 838 max 736 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs: 5844.5 ave 6271 max 5655 min
Histogram: 2 1 0 0 0 0 0 0 0 1
FullNghs: 11689 ave 12514 max 11309 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Total # of neighbors = 46756
Ave neighs/atom = 24.454
Neighbor list builds = 223
Dangerous builds = 0
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