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lammps/examples/meam/log.meam.shear.22Jun07.linux.1
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LAMMPS (22 June 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)
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 = 5.90372 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 8.49319 on 1 procs for 100 steps with 1912 atoms
Pair time (%) = 8.38065 (98.6749)
Neigh time (%) = 0.058524 (0.68907)
Comm time (%) = 0.014651 (0.172503)
Outpt time (%) = 0.001071 (0.0126101)
Other time (%) = 0.038294 (0.450879)
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 = 6.13252 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554
100 292.43462 -8178.5214 0 -8143.6823 2595.8245 19846.142
200 302.79029 -8177.5966 0 -8141.5238 928.09995 20038.569
300 291.68573 -8173.4974 0 -8138.7474 -1202.8487 20113.221
400 300 -8170.0629 0 -8134.3225 -1617.1537 20115.738
500 308.49792 -8164.7324 0 -8127.9796 -346.62656 20250.005
600 308.95879 -8159.1257 0 -8122.3179 1160.1349 20280.432
700 303.02599 -8150.2418 0 -8114.1409 2807.9227 20434.583
800 305.36804 -8140.8077 0 -8104.4278 3218.2338 20500.434
900 305.593 -8128.943 0 -8092.5363 3121.7248 20628.661
1000 308.39114 -8113.6413 0 -8076.9012 5180.0491 20758.108
1100 304.62199 -8096.7999 0 -8060.5088 8173.3442 20874.123
1200 293.41155 -8082.676 0 -8047.7205 9884.2077 20987.695
1300 303.32764 -8066.7733 0 -8030.6365 10196.38 21108.594
1400 304.17521 -8049.5115 0 -8013.2736 11518.937 21249.033
1500 300 -8038.1747 0 -8002.4342 12554.583 21361.383
1600 304.95273 -8030.5805 0 -7994.2501 12166.296 21483.504
1700 302.82122 -8019.1918 0 -7983.1152 11726.855 21604.403
1800 300 -8010.2021 0 -7974.4617 11039.327 21737.514
1900 309.75034 -7999.8523 0 -7962.9503 10360.771 21859.635
2000 303.95534 -7995.5876 0 -7959.3759 11106.855 21974.428
2100 300 -7998.4845 0 -7962.7441 9592.4431 22092.885
2200 300 -8010.3787 0 -7974.6383 7011.3257 22223.554
2300 300 -8013.8118 0 -7978.0714 7206.5123 22334.684
2400 300 -8016.5277 0 -7980.7872 8333.0814 22469.016
2500 309.73732 -8019.4133 0 -7982.5128 8734.2461 22586.252
2600 300 -8018.1897 0 -7982.4492 9088.9471 22702.266
2700 300.98484 -8016.4337 0 -7980.576 11358.168 22821.944
2800 309.26899 -8013.3976 0 -7976.5529 11582.101 22956.277
2900 305.82563 -8013.711 0 -7977.2765 8649.9858 23077.176
3000 309.93922 -8013.2879 0 -7976.3634 6488.7794 23187.085
Loop time of 270.752 on 1 procs for 3000 steps with 1912 atoms
Pair time (%) = 266.289 (98.3517)
Neigh time (%) = 2.51321 (0.928236)
Comm time (%) = 0.465902 (0.172077)
Outpt time (%) = 0.345781 (0.127711)
Other time (%) = 1.13779 (0.420235)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1659 ave 1659 max 1659 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23351 ave 23351 max 23351 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 46702 ave 46702 max 46702 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 46702
Ave neighs/atom = 24.4257
Neighbor list builds = 216
Dangerous builds = 0
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